----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:06:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.273080250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.065765680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): *1 Ca 0.35788137618802 0.47605520456111 0.25000000000000 40.078 2 Ca 0.64211862381198 0.52394479543888 0.75000000000000 40.078 3 Ca 0.64211862381198 0.97605520456112 0.25000000000000 40.078 4 Ca 0.35788137618802 0.02394479543888 0.75000000000000 40.078 *5 Ca 0.12317260817920 0.75000000000000 0.50000000000000 40.078 6 Ca 0.12317260817920 0.75000000000000 0.00000000000000 40.078 7 Ca 0.87682739182080 0.25000000000000 0.50000000000000 40.078 8 Ca 0.87682739182080 0.25000000000000 0.00000000000000 40.078 *9 As 0.62683357454919 0.75000000000000 0.00000000000000 74.922 10 As 0.37316642545081 0.25000000000000 0.50000000000000 74.922 11 As 0.62683357454919 0.75000000000000 0.50000000000000 74.922 12 As 0.37316642545081 0.25000000000000 0.00000000000000 74.922 *13 Cl 0.01054424817418 0.19564304668377 0.25000000000000 35.453 14 Cl 0.98945575182582 0.69564304668377 0.25000000000000 35.453 15 Cl 0.01054424817418 0.30435695331623 0.75000000000000 35.453 16 Cl 0.98945575182582 0.80435695331623 0.75000000000000 35.453 *17 O 0.46509361914673 0.76289867982401 0.62430345789935 15.999 *18 O 0.79155293012198 0.56589874851939 0.52931655562127 15.999 19 O 0.79155293012198 0.93410125148061 0.02931655562127 15.999 20 O 0.79155293012198 0.93410125148061 0.47068344437873 15.999 21 O 0.20844706987802 0.06589874851939 0.52931655562127 15.999 22 O 0.53490638085327 0.23710132017599 0.37569654210065 15.999 23 O 0.46509361914673 0.73710132017599 0.12430345789935 15.999 24 O 0.53490638085327 0.26289867982401 0.62430345789935 15.999 25 O 0.53490638085327 0.23710132017599 0.12430345789935 15.999 26 O 0.53490638085327 0.26289867982401 0.87569654210065 15.999 27 O 0.46509361914673 0.73710132017599 0.37569654210065 15.999 28 O 0.79155293012198 0.56589874851939 0.97068344437873 15.999 29 O 0.20844706987802 0.43410125148061 0.47068344437873 15.999 30 O 0.20844706987802 0.06589874851939 0.97068344437873 15.999 31 O 0.20844706987802 0.43410125148061 0.02931655562127 15.999 32 O 0.46509361914673 0.76289867982401 0.87569654210065 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.273080250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.065765680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): *1 Ca 0.35788137618802 0.47605520456111 0.25000000000000 40.078 > 1 2 Ca 0.64211862381198 0.52394479543888 0.75000000000000 40.078 > 2 3 Ca 0.64211862381198 0.97605520456112 0.25000000000000 40.078 > 3 4 Ca 0.35788137618802 0.02394479543888 0.75000000000000 40.078 > 4 *5 Ca 0.12317260817920 0.75000000000000 0.50000000000000 40.078 > 5 6 Ca 0.12317260817920 0.75000000000000 0.00000000000000 40.078 > 6 7 Ca 0.87682739182080 0.25000000000000 0.50000000000000 40.078 > 7 8 Ca 0.87682739182080 0.25000000000000 0.00000000000000 40.078 > 8 *9 As 0.62683357454919 0.75000000000000 0.00000000000000 74.922 > 9 10 As 0.37316642545081 0.25000000000000 0.50000000000000 74.922 > 10 11 As 0.62683357454919 0.75000000000000 0.50000000000000 74.922 > 11 12 As 0.37316642545081 0.25000000000000 0.00000000000000 74.922 > 12 *13 Cl 0.01054424817418 0.19564304668377 0.25000000000000 35.453 > 13 14 Cl 0.98945575182582 0.69564304668377 0.25000000000000 35.453 > 14 15 Cl 0.01054424817418 0.30435695331623 0.75000000000000 35.453 > 15 16 Cl 0.98945575182582 0.80435695331623 0.75000000000000 35.453 > 16 *17 O 0.46509361914673 0.76289867982401 0.62430345789935 15.999 > 17 *18 O 0.79155293012198 0.56589874851939 0.52931655562127 15.999 > 18 19 O 0.79155293012198 0.93410125148061 0.02931655562127 15.999 > 19 20 O 0.79155293012198 0.93410125148061 0.47068344437873 15.999 > 20 21 O 0.20844706987802 0.06589874851939 0.52931655562127 15.999 > 21 22 O 0.53490638085327 0.23710132017599 0.37569654210065 15.999 > 22 23 O 0.46509361914673 0.73710132017599 0.12430345789935 15.999 > 23 24 O 0.53490638085327 0.26289867982401 0.62430345789935 15.999 > 24 25 O 0.53490638085327 0.23710132017599 0.12430345789935 15.999 > 25 26 O 0.53490638085327 0.26289867982401 0.87569654210065 15.999 > 26 27 O 0.46509361914673 0.73710132017599 0.37569654210065 15.999 > 27 28 O 0.79155293012198 0.56589874851939 0.97068344437873 15.999 > 28 29 O 0.20844706987802 0.43410125148061 0.47068344437873 15.999 > 29 30 O 0.20844706987802 0.06589874851939 0.97068344437873 15.999 > 30 31 O 0.20844706987802 0.43410125148061 0.02931655562127 15.999 > 31 32 O 0.46509361914673 0.76289867982401 0.87569654210065 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.546160499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.131531360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): *1 Ca 0.17894068809401 0.23802760228056 0.25000000000000 40.078 > 1 2 Ca 0.67894068809401 0.23802760228056 0.25000000000000 40.078 > 1 3 Ca 0.17894068809401 0.73802760228056 0.25000000000000 40.078 > 1 4 Ca 0.67894068809401 0.73802760228056 0.25000000000000 40.078 > 1 5 Ca 0.32105931190599 0.26197239771944 0.75000000000000 40.078 > 2 6 Ca 0.82105931190599 0.26197239771944 0.75000000000000 40.078 > 2 7 Ca 0.32105931190599 0.76197239771944 0.75000000000000 40.078 > 2 8 Ca 0.82105931190599 0.76197239771944 0.75000000000000 40.078 > 2 9 Ca 0.32105931190599 0.48802760228056 0.25000000000000 40.078 > 3 10 Ca 0.82105931190599 0.48802760228056 0.25000000000000 40.078 > 3 11 Ca 0.32105931190599 0.98802760228056 0.25000000000000 40.078 > 3 12 Ca 0.82105931190599 0.98802760228056 0.25000000000000 40.078 > 3 13 Ca 0.17894068809401 0.01197239771944 0.75000000000000 40.078 > 4 14 Ca 0.67894068809401 0.01197239771944 0.75000000000000 40.078 > 4 15 Ca 0.17894068809401 0.51197239771944 0.75000000000000 40.078 > 4 16 Ca 0.67894068809401 0.51197239771944 0.75000000000000 40.078 > 4 *17 Ca 0.06158630408960 0.37500000000000 0.50000000000000 40.078 > 5 18 Ca 0.56158630408960 0.37500000000000 0.50000000000000 40.078 > 5 19 Ca 0.06158630408960 0.87500000000000 0.50000000000000 40.078 > 5 20 Ca 0.56158630408960 0.87500000000000 0.50000000000000 40.078 > 5 21 Ca 0.06158630408960 0.37500000000000 0.00000000000000 40.078 > 6 22 Ca 0.56158630408960 0.37500000000000 0.00000000000000 40.078 > 6 23 Ca 0.06158630408960 0.87500000000000 0.00000000000000 40.078 > 6 24 Ca 0.56158630408960 0.87500000000000 0.00000000000000 40.078 > 6 25 Ca 0.43841369591040 0.12500000000000 0.50000000000000 40.078 > 7 26 Ca 0.93841369591040 0.12500000000000 0.50000000000000 40.078 > 7 27 Ca 0.43841369591040 0.62500000000000 0.50000000000000 40.078 > 7 28 Ca 0.93841369591040 0.62500000000000 0.50000000000000 40.078 > 7 29 Ca 0.43841369591040 0.12500000000000 0.00000000000000 40.078 > 8 30 Ca 0.93841369591040 0.12500000000000 0.00000000000000 40.078 > 8 31 Ca 0.43841369591040 0.62500000000000 0.00000000000000 40.078 > 8 32 Ca 0.93841369591040 0.62500000000000 0.00000000000000 40.078 > 8 *33 As 0.31341678727460 0.37500000000000 0.00000000000000 74.922 > 9 34 As 0.81341678727460 0.37500000000000 0.00000000000000 74.922 > 9 35 As 0.31341678727460 0.87500000000000 0.00000000000000 74.922 > 9 36 As 0.81341678727460 0.87500000000000 0.00000000000000 74.922 > 9 37 As 0.18658321272540 0.12500000000000 0.50000000000000 74.922 > 10 38 As 0.68658321272540 0.12500000000000 0.50000000000000 74.922 > 10 39 As 0.18658321272540 0.62500000000000 0.50000000000000 74.922 > 10 40 As 0.68658321272540 0.62500000000000 0.50000000000000 74.922 > 10 41 As 0.31341678727460 0.37500000000000 0.50000000000000 74.922 > 11 42 As 0.81341678727460 0.37500000000000 0.50000000000000 74.922 > 11 43 As 0.31341678727460 0.87500000000000 0.50000000000000 74.922 > 11 44 As 0.81341678727460 0.87500000000000 0.50000000000000 74.922 > 11 45 As 0.18658321272540 0.12500000000000 0.00000000000000 74.922 > 12 46 As 0.68658321272540 0.12500000000000 0.00000000000000 74.922 > 12 47 As 0.18658321272540 0.62500000000000 0.00000000000000 74.922 > 12 48 As 0.68658321272540 0.62500000000000 0.00000000000000 74.922 > 12 *49 Cl 0.00527212408709 0.09782152334189 0.25000000000000 35.453 > 13 50 Cl 0.50527212408709 0.09782152334189 0.25000000000000 35.453 > 13 51 Cl 0.00527212408709 0.59782152334189 0.25000000000000 35.453 > 13 52 Cl 0.50527212408709 0.59782152334189 0.25000000000000 35.453 > 13 53 Cl 0.49472787591291 0.34782152334189 0.25000000000000 35.453 > 14 54 Cl 0.99472787591291 0.34782152334189 0.25000000000000 35.453 > 14 55 Cl 0.49472787591291 0.84782152334189 0.25000000000000 35.453 > 14 56 Cl 0.99472787591291 0.84782152334189 0.25000000000000 35.453 > 14 57 Cl 0.00527212408709 0.15217847665811 0.75000000000000 35.453 > 15 58 Cl 0.50527212408709 0.15217847665811 0.75000000000000 35.453 > 15 59 Cl 0.00527212408709 0.65217847665811 0.75000000000000 35.453 > 15 60 Cl 0.50527212408709 0.65217847665811 0.75000000000000 35.453 > 15 61 Cl 0.49472787591291 0.40217847665811 0.75000000000000 35.453 > 16 62 Cl 0.99472787591291 0.40217847665811 0.75000000000000 35.453 > 16 63 Cl 0.49472787591291 0.90217847665811 0.75000000000000 35.453 > 16 64 Cl 0.99472787591291 0.90217847665811 0.75000000000000 35.453 > 16 *65 O 0.23254680957337 0.38144933991200 0.62430345789935 15.999 > 17 66 O 0.73254680957337 0.38144933991200 0.62430345789935 15.999 > 17 67 O 0.23254680957337 0.88144933991200 0.62430345789935 15.999 > 17 68 O 0.73254680957337 0.88144933991200 0.62430345789935 15.999 > 17 *69 O 0.39577646506099 0.28294937425970 0.52931655562127 15.999 > 18 70 O 0.89577646506099 0.28294937425970 0.52931655562127 15.999 > 18 71 O 0.39577646506099 0.78294937425970 0.52931655562127 15.999 > 18 72 O 0.89577646506099 0.78294937425970 0.52931655562127 15.999 > 18 73 O 0.39577646506099 0.46705062574030 0.02931655562127 15.999 > 19 74 O 0.89577646506099 0.46705062574030 0.02931655562127 15.999 > 19 75 O 0.39577646506099 0.96705062574030 0.02931655562127 15.999 > 19 76 O 0.89577646506099 0.96705062574030 0.02931655562127 15.999 > 19 77 O 0.39577646506099 0.46705062574030 0.47068344437873 15.999 > 20 78 O 0.89577646506099 0.46705062574030 0.47068344437873 15.999 > 20 79 O 0.39577646506099 0.96705062574030 0.47068344437873 15.999 > 20 80 O 0.89577646506099 0.96705062574030 0.47068344437873 15.999 > 20 81 O 0.10422353493901 0.03294937425970 0.52931655562127 15.999 > 21 82 O 0.60422353493901 0.03294937425970 0.52931655562127 15.999 > 21 83 O 0.10422353493901 0.53294937425970 0.52931655562127 15.999 > 21 84 O 0.60422353493901 0.53294937425970 0.52931655562127 15.999 > 21 85 O 0.26745319042663 0.11855066008800 0.37569654210065 15.999 > 22 86 O 0.76745319042663 0.11855066008800 0.37569654210065 15.999 > 22 87 O 0.26745319042663 0.61855066008800 0.37569654210065 15.999 > 22 88 O 0.76745319042663 0.61855066008800 0.37569654210065 15.999 > 22 89 O 0.23254680957337 0.36855066008800 0.12430345789935 15.999 > 23 90 O 0.73254680957337 0.36855066008800 0.12430345789935 15.999 > 23 91 O 0.23254680957337 0.86855066008800 0.12430345789935 15.999 > 23 92 O 0.73254680957337 0.86855066008800 0.12430345789935 15.999 > 23 93 O 0.26745319042663 0.13144933991200 0.62430345789935 15.999 > 24 94 O 0.76745319042663 0.13144933991200 0.62430345789935 15.999 > 24 95 O 0.26745319042663 0.63144933991200 0.62430345789935 15.999 > 24 96 O 0.76745319042663 0.63144933991200 0.62430345789935 15.999 > 24 97 O 0.26745319042663 0.11855066008800 0.12430345789935 15.999 > 25 98 O 0.76745319042663 0.11855066008800 0.12430345789935 15.999 > 25 99 O 0.26745319042663 0.61855066008800 0.12430345789935 15.999 > 25 100 O 0.76745319042663 0.61855066008800 0.12430345789935 15.999 > 25 101 O 0.26745319042663 0.13144933991200 0.87569654210065 15.999 > 26 102 O 0.76745319042663 0.13144933991200 0.87569654210065 15.999 > 26 103 O 0.26745319042663 0.63144933991200 0.87569654210065 15.999 > 26 104 O 0.76745319042663 0.63144933991200 0.87569654210065 15.999 > 26 105 O 0.23254680957337 0.36855066008800 0.37569654210065 15.999 > 27 106 O 0.73254680957337 0.36855066008800 0.37569654210065 15.999 > 27 107 O 0.23254680957337 0.86855066008800 0.37569654210065 15.999 > 27 108 O 0.73254680957337 0.86855066008800 0.37569654210065 15.999 > 27 109 O 0.39577646506099 0.28294937425970 0.97068344437873 15.999 > 28 110 O 0.89577646506099 0.28294937425970 0.97068344437873 15.999 > 28 111 O 0.39577646506099 0.78294937425970 0.97068344437873 15.999 > 28 112 O 0.89577646506099 0.78294937425970 0.97068344437873 15.999 > 28 113 O 0.10422353493901 0.21705062574030 0.47068344437873 15.999 > 29 114 O 0.60422353493901 0.21705062574030 0.47068344437873 15.999 > 29 115 O 0.10422353493901 0.71705062574030 0.47068344437873 15.999 > 29 116 O 0.60422353493901 0.71705062574030 0.47068344437873 15.999 > 29 117 O 0.10422353493901 0.03294937425970 0.97068344437873 15.999 > 30 118 O 0.60422353493901 0.03294937425970 0.97068344437873 15.999 > 30 119 O 0.10422353493901 0.53294937425970 0.97068344437873 15.999 > 30 120 O 0.60422353493901 0.53294937425970 0.97068344437873 15.999 > 30 121 O 0.10422353493901 0.21705062574030 0.02931655562127 15.999 > 31 122 O 0.60422353493901 0.21705062574030 0.02931655562127 15.999 > 31 123 O 0.10422353493901 0.71705062574030 0.02931655562127 15.999 > 31 124 O 0.60422353493901 0.71705062574030 0.02931655562127 15.999 > 31 125 O 0.23254680957337 0.38144933991200 0.87569654210065 15.999 > 32 126 O 0.73254680957337 0.38144933991200 0.87569654210065 15.999 > 32 127 O 0.23254680957337 0.88144933991200 0.87569654210065 15.999 > 32 128 O 0.73254680957337 0.88144933991200 0.87569654210065 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2906483 0.0000000 0.0000000 0.0000000 3.1996954 0.0000000 0.0000000 0.0000000 3.2968134 -------------------------- Born effective charges -------------------------- 1 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 2 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 3 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 4 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 5 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 6 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 7 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 8 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 9 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 10 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 11 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 12 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 13 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 14 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 15 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 16 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 17 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 18 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 19 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 20 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 21 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 22 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 23 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 24 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 25 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 26 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 27 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 28 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 29 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 30 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 31 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 32 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2472 Number of blocks in projector: 2472 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 272 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2472, 2434), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (464, 460), data: True |-- (496, 488), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 6), data: (528, 14) @ (14, 6) |-- (278, 272), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.879 Solver_block: 200 / 480 - Time: 0.750 Solver_block: 300 / 480 - Time: 0.777 Solver_block: 400 / 480 - Time: 0.754 Solver_block: 480 / 480 - Time: 0.682 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.047 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2472 Number of blocks in projector: 2472 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 242 eigenvectors found. (2) Block: 528 / 528 (2) 272 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 520 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 464 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2472, 2434), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (464, 460), data: True |-- (496, 488), data: True |-- (528, 520), data: False |-- (528, 520), data: False |-- (528, 6), data: (528, 14) @ (14, 6) |-- (278, 272), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:06:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:06:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.273080250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.065765680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): 1 Ca 0.35788137618802 0.47605520456111 0.25000000000000 40.078 2 Ca 0.64211862381198 0.52394479543888 0.75000000000000 40.078 3 Ca 0.64211862381198 0.97605520456112 0.25000000000000 40.078 4 Ca 0.35788137618802 0.02394479543888 0.75000000000000 40.078 5 Ca 0.12317260817920 0.75000000000000 0.50000000000000 40.078 6 Ca 0.12317260817920 0.75000000000000 0.00000000000000 40.078 7 Ca 0.87682739182080 0.25000000000000 0.50000000000000 40.078 8 Ca 0.87682739182080 0.25000000000000 0.00000000000000 40.078 9 As 0.62683357454919 0.75000000000000 0.00000000000000 74.922 10 As 0.37316642545081 0.25000000000000 0.50000000000000 74.922 11 As 0.62683357454919 0.75000000000000 0.50000000000000 74.922 12 As 0.37316642545081 0.25000000000000 0.00000000000000 74.922 13 Cl 0.01054424817418 0.19564304668377 0.25000000000000 35.453 14 Cl 0.98945575182582 0.69564304668377 0.25000000000000 35.453 15 Cl 0.01054424817418 0.30435695331623 0.75000000000000 35.453 16 Cl 0.98945575182582 0.80435695331623 0.75000000000000 35.453 17 O 0.46509361914673 0.76289867982401 0.62430345789935 15.999 18 O 0.79155293012198 0.56589874851939 0.52931655562127 15.999 19 O 0.79155293012198 0.93410125148061 0.02931655562127 15.999 20 O 0.79155293012198 0.93410125148061 0.47068344437873 15.999 21 O 0.20844706987802 0.06589874851939 0.52931655562127 15.999 22 O 0.53490638085327 0.23710132017599 0.37569654210065 15.999 23 O 0.46509361914673 0.73710132017599 0.12430345789935 15.999 24 O 0.53490638085327 0.26289867982401 0.62430345789935 15.999 25 O 0.53490638085327 0.23710132017599 0.12430345789935 15.999 26 O 0.53490638085327 0.26289867982401 0.87569654210065 15.999 27 O 0.46509361914673 0.73710132017599 0.37569654210065 15.999 28 O 0.79155293012198 0.56589874851939 0.97068344437873 15.999 29 O 0.20844706987802 0.43410125148061 0.47068344437873 15.999 30 O 0.20844706987802 0.06589874851939 0.97068344437873 15.999 31 O 0.20844706987802 0.43410125148061 0.02931655562127 15.999 32 O 0.46509361914673 0.76289867982401 0.87569654210065 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.546160499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.131531360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): 1 Ca 0.17894068809401 0.23802760228056 0.25000000000000 40.078 > 1 2 Ca 0.67894068809401 0.23802760228056 0.25000000000000 40.078 > 1 3 Ca 0.17894068809401 0.73802760228056 0.25000000000000 40.078 > 1 4 Ca 0.67894068809401 0.73802760228056 0.25000000000000 40.078 > 1 5 Ca 0.32105931190599 0.26197239771944 0.75000000000000 40.078 > 5 6 Ca 0.82105931190599 0.26197239771944 0.75000000000000 40.078 > 5 7 Ca 0.32105931190599 0.76197239771944 0.75000000000000 40.078 > 5 8 Ca 0.82105931190599 0.76197239771944 0.75000000000000 40.078 > 5 9 Ca 0.32105931190599 0.48802760228056 0.25000000000000 40.078 > 9 10 Ca 0.82105931190599 0.48802760228056 0.25000000000000 40.078 > 9 11 Ca 0.32105931190599 0.98802760228056 0.25000000000000 40.078 > 9 12 Ca 0.82105931190599 0.98802760228056 0.25000000000000 40.078 > 9 13 Ca 0.17894068809401 0.01197239771944 0.75000000000000 40.078 > 13 14 Ca 0.67894068809401 0.01197239771944 0.75000000000000 40.078 > 13 15 Ca 0.17894068809401 0.51197239771944 0.75000000000000 40.078 > 13 16 Ca 0.67894068809401 0.51197239771944 0.75000000000000 40.078 > 13 17 Ca 0.06158630408960 0.37500000000000 0.50000000000000 40.078 > 17 18 Ca 0.56158630408960 0.37500000000000 0.50000000000000 40.078 > 17 19 Ca 0.06158630408960 0.87500000000000 0.50000000000000 40.078 > 17 20 Ca 0.56158630408960 0.87500000000000 0.50000000000000 40.078 > 17 21 Ca 0.06158630408960 0.37500000000000 0.00000000000000 40.078 > 21 22 Ca 0.56158630408960 0.37500000000000 0.00000000000000 40.078 > 21 23 Ca 0.06158630408960 0.87500000000000 0.00000000000000 40.078 > 21 24 Ca 0.56158630408960 0.87500000000000 0.00000000000000 40.078 > 21 25 Ca 0.43841369591040 0.12500000000000 0.50000000000000 40.078 > 25 26 Ca 0.93841369591040 0.12500000000000 0.50000000000000 40.078 > 25 27 Ca 0.43841369591040 0.62500000000000 0.50000000000000 40.078 > 25 28 Ca 0.93841369591040 0.62500000000000 0.50000000000000 40.078 > 25 29 Ca 0.43841369591040 0.12500000000000 0.00000000000000 40.078 > 29 30 Ca 0.93841369591040 0.12500000000000 0.00000000000000 40.078 > 29 31 Ca 0.43841369591040 0.62500000000000 0.00000000000000 40.078 > 29 32 Ca 0.93841369591040 0.62500000000000 0.00000000000000 40.078 > 29 33 As 0.31341678727460 0.37500000000000 0.00000000000000 74.922 > 33 34 As 0.81341678727460 0.37500000000000 0.00000000000000 74.922 > 33 35 As 0.31341678727460 0.87500000000000 0.00000000000000 74.922 > 33 36 As 0.81341678727460 0.87500000000000 0.00000000000000 74.922 > 33 37 As 0.18658321272540 0.12500000000000 0.50000000000000 74.922 > 37 38 As 0.68658321272540 0.12500000000000 0.50000000000000 74.922 > 37 39 As 0.18658321272540 0.62500000000000 0.50000000000000 74.922 > 37 40 As 0.68658321272540 0.62500000000000 0.50000000000000 74.922 > 37 41 As 0.31341678727460 0.37500000000000 0.50000000000000 74.922 > 41 42 As 0.81341678727460 0.37500000000000 0.50000000000000 74.922 > 41 43 As 0.31341678727460 0.87500000000000 0.50000000000000 74.922 > 41 44 As 0.81341678727460 0.87500000000000 0.50000000000000 74.922 > 41 45 As 0.18658321272540 0.12500000000000 0.00000000000000 74.922 > 45 46 As 0.68658321272540 0.12500000000000 0.00000000000000 74.922 > 45 47 As 0.18658321272540 0.62500000000000 0.00000000000000 74.922 > 45 48 As 0.68658321272540 0.62500000000000 0.00000000000000 74.922 > 45 49 Cl 0.00527212408709 0.09782152334189 0.25000000000000 35.453 > 49 50 Cl 0.50527212408709 0.09782152334189 0.25000000000000 35.453 > 49 51 Cl 0.00527212408709 0.59782152334189 0.25000000000000 35.453 > 49 52 Cl 0.50527212408709 0.59782152334189 0.25000000000000 35.453 > 49 53 Cl 0.49472787591291 0.34782152334189 0.25000000000000 35.453 > 53 54 Cl 0.99472787591291 0.34782152334189 0.25000000000000 35.453 > 53 55 Cl 0.49472787591291 0.84782152334189 0.25000000000000 35.453 > 53 56 Cl 0.99472787591291 0.84782152334189 0.25000000000000 35.453 > 53 57 Cl 0.00527212408709 0.15217847665811 0.75000000000000 35.453 > 57 58 Cl 0.50527212408709 0.15217847665811 0.75000000000000 35.453 > 57 59 Cl 0.00527212408709 0.65217847665811 0.75000000000000 35.453 > 57 60 Cl 0.50527212408709 0.65217847665811 0.75000000000000 35.453 > 57 61 Cl 0.49472787591291 0.40217847665811 0.75000000000000 35.453 > 61 62 Cl 0.99472787591291 0.40217847665811 0.75000000000000 35.453 > 61 63 Cl 0.49472787591291 0.90217847665811 0.75000000000000 35.453 > 61 64 Cl 0.99472787591291 0.90217847665811 0.75000000000000 35.453 > 61 65 O 0.23254680957337 0.38144933991200 0.62430345789935 15.999 > 65 66 O 0.73254680957337 0.38144933991200 0.62430345789935 15.999 > 65 67 O 0.23254680957337 0.88144933991200 0.62430345789935 15.999 > 65 68 O 0.73254680957337 0.88144933991200 0.62430345789935 15.999 > 65 69 O 0.39577646506099 0.28294937425970 0.52931655562127 15.999 > 69 70 O 0.89577646506099 0.28294937425970 0.52931655562127 15.999 > 69 71 O 0.39577646506099 0.78294937425970 0.52931655562127 15.999 > 69 72 O 0.89577646506099 0.78294937425970 0.52931655562127 15.999 > 69 73 O 0.39577646506099 0.46705062574030 0.02931655562127 15.999 > 73 74 O 0.89577646506099 0.46705062574030 0.02931655562127 15.999 > 73 75 O 0.39577646506099 0.96705062574030 0.02931655562127 15.999 > 73 76 O 0.89577646506099 0.96705062574030 0.02931655562127 15.999 > 73 77 O 0.39577646506099 0.46705062574030 0.47068344437873 15.999 > 77 78 O 0.89577646506099 0.46705062574030 0.47068344437873 15.999 > 77 79 O 0.39577646506099 0.96705062574030 0.47068344437873 15.999 > 77 80 O 0.89577646506099 0.96705062574030 0.47068344437873 15.999 > 77 81 O 0.10422353493901 0.03294937425970 0.52931655562127 15.999 > 81 82 O 0.60422353493901 0.03294937425970 0.52931655562127 15.999 > 81 83 O 0.10422353493901 0.53294937425970 0.52931655562127 15.999 > 81 84 O 0.60422353493901 0.53294937425970 0.52931655562127 15.999 > 81 85 O 0.26745319042663 0.11855066008800 0.37569654210065 15.999 > 85 86 O 0.76745319042663 0.11855066008800 0.37569654210065 15.999 > 85 87 O 0.26745319042663 0.61855066008800 0.37569654210065 15.999 > 85 88 O 0.76745319042663 0.61855066008800 0.37569654210065 15.999 > 85 89 O 0.23254680957337 0.36855066008800 0.12430345789935 15.999 > 89 90 O 0.73254680957337 0.36855066008800 0.12430345789935 15.999 > 89 91 O 0.23254680957337 0.86855066008800 0.12430345789935 15.999 > 89 92 O 0.73254680957337 0.86855066008800 0.12430345789935 15.999 > 89 93 O 0.26745319042663 0.13144933991200 0.62430345789935 15.999 > 93 94 O 0.76745319042663 0.13144933991200 0.62430345789935 15.999 > 93 95 O 0.26745319042663 0.63144933991200 0.62430345789935 15.999 > 93 96 O 0.76745319042663 0.63144933991200 0.62430345789935 15.999 > 93 97 O 0.26745319042663 0.11855066008800 0.12430345789935 15.999 > 97 98 O 0.76745319042663 0.11855066008800 0.12430345789935 15.999 > 97 99 O 0.26745319042663 0.61855066008800 0.12430345789935 15.999 > 97 100 O 0.76745319042663 0.61855066008800 0.12430345789935 15.999 > 97 101 O 0.26745319042663 0.13144933991200 0.87569654210065 15.999 > 101 102 O 0.76745319042663 0.13144933991200 0.87569654210065 15.999 > 101 103 O 0.26745319042663 0.63144933991200 0.87569654210065 15.999 > 101 104 O 0.76745319042663 0.63144933991200 0.87569654210065 15.999 > 101 105 O 0.23254680957337 0.36855066008800 0.37569654210065 15.999 > 105 106 O 0.73254680957337 0.36855066008800 0.37569654210065 15.999 > 105 107 O 0.23254680957337 0.86855066008800 0.37569654210065 15.999 > 105 108 O 0.73254680957337 0.86855066008800 0.37569654210065 15.999 > 105 109 O 0.39577646506099 0.28294937425970 0.97068344437873 15.999 > 109 110 O 0.89577646506099 0.28294937425970 0.97068344437873 15.999 > 109 111 O 0.39577646506099 0.78294937425970 0.97068344437873 15.999 > 109 112 O 0.89577646506099 0.78294937425970 0.97068344437873 15.999 > 109 113 O 0.10422353493901 0.21705062574030 0.47068344437873 15.999 > 113 114 O 0.60422353493901 0.21705062574030 0.47068344437873 15.999 > 113 115 O 0.10422353493901 0.71705062574030 0.47068344437873 15.999 > 113 116 O 0.60422353493901 0.71705062574030 0.47068344437873 15.999 > 113 117 O 0.10422353493901 0.03294937425970 0.97068344437873 15.999 > 117 118 O 0.60422353493901 0.03294937425970 0.97068344437873 15.999 > 117 119 O 0.10422353493901 0.53294937425970 0.97068344437873 15.999 > 117 120 O 0.60422353493901 0.53294937425970 0.97068344437873 15.999 > 117 121 O 0.10422353493901 0.21705062574030 0.02931655562127 15.999 > 121 122 O 0.60422353493901 0.21705062574030 0.02931655562127 15.999 > 121 123 O 0.10422353493901 0.71705062574030 0.02931655562127 15.999 > 121 124 O 0.60422353493901 0.71705062574030 0.02931655562127 15.999 > 121 125 O 0.23254680957337 0.38144933991200 0.87569654210065 15.999 > 125 126 O 0.73254680957337 0.38144933991200 0.87569654210065 15.999 > 125 127 O 0.23254680957337 0.88144933991200 0.87569654210065 15.999 > 125 128 O 0.73254680957337 0.88144933991200 0.87569654210065 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2906483 0.0000000 0.0000000 0.0000000 3.1996954 0.0000000 0.0000000 0.0000000 3.2968134 -------------------------- Born effective charges -------------------------- 1 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 2 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 3 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 4 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 5 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 6 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 7 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 8 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 9 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 10 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 11 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 12 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 13 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 14 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 15 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 16 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 17 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 18 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 19 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 20 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 21 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 22 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 23 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 24 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 25 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 26 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 27 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 28 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 29 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 30 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 31 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 32 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:07:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:07:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.273080250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.065765680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): 1 Ca 0.35788137618802 0.47605520456111 0.25000000000000 40.078 2 Ca 0.64211862381198 0.52394479543888 0.75000000000000 40.078 3 Ca 0.64211862381198 0.97605520456112 0.25000000000000 40.078 4 Ca 0.35788137618802 0.02394479543888 0.75000000000000 40.078 5 Ca 0.12317260817920 0.75000000000000 0.50000000000000 40.078 6 Ca 0.12317260817920 0.75000000000000 0.00000000000000 40.078 7 Ca 0.87682739182080 0.25000000000000 0.50000000000000 40.078 8 Ca 0.87682739182080 0.25000000000000 0.00000000000000 40.078 9 As 0.62683357454919 0.75000000000000 0.00000000000000 74.922 10 As 0.37316642545081 0.25000000000000 0.50000000000000 74.922 11 As 0.62683357454919 0.75000000000000 0.50000000000000 74.922 12 As 0.37316642545081 0.25000000000000 0.00000000000000 74.922 13 Cl 0.01054424817418 0.19564304668377 0.25000000000000 35.453 14 Cl 0.98945575182582 0.69564304668377 0.25000000000000 35.453 15 Cl 0.01054424817418 0.30435695331623 0.75000000000000 35.453 16 Cl 0.98945575182582 0.80435695331623 0.75000000000000 35.453 17 O 0.46509361914673 0.76289867982401 0.62430345789935 15.999 18 O 0.79155293012198 0.56589874851939 0.52931655562127 15.999 19 O 0.79155293012198 0.93410125148061 0.02931655562127 15.999 20 O 0.79155293012198 0.93410125148061 0.47068344437873 15.999 21 O 0.20844706987802 0.06589874851939 0.52931655562127 15.999 22 O 0.53490638085327 0.23710132017599 0.37569654210065 15.999 23 O 0.46509361914673 0.73710132017599 0.12430345789935 15.999 24 O 0.53490638085327 0.26289867982401 0.62430345789935 15.999 25 O 0.53490638085327 0.23710132017599 0.12430345789935 15.999 26 O 0.53490638085327 0.26289867982401 0.87569654210065 15.999 27 O 0.46509361914673 0.73710132017599 0.37569654210065 15.999 28 O 0.79155293012198 0.56589874851939 0.97068344437873 15.999 29 O 0.20844706987802 0.43410125148061 0.47068344437873 15.999 30 O 0.20844706987802 0.06589874851939 0.97068344437873 15.999 31 O 0.20844706987802 0.43410125148061 0.02931655562127 15.999 32 O 0.46509361914673 0.76289867982401 0.87569654210065 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.546160499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.131531360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.959266980000001 Atomic positions (fractional): 1 Ca 0.17894068809401 0.23802760228056 0.25000000000000 40.078 > 1 2 Ca 0.67894068809401 0.23802760228056 0.25000000000000 40.078 > 1 3 Ca 0.17894068809401 0.73802760228056 0.25000000000000 40.078 > 1 4 Ca 0.67894068809401 0.73802760228056 0.25000000000000 40.078 > 1 5 Ca 0.32105931190599 0.26197239771944 0.75000000000000 40.078 > 5 6 Ca 0.82105931190599 0.26197239771944 0.75000000000000 40.078 > 5 7 Ca 0.32105931190599 0.76197239771944 0.75000000000000 40.078 > 5 8 Ca 0.82105931190599 0.76197239771944 0.75000000000000 40.078 > 5 9 Ca 0.32105931190599 0.48802760228056 0.25000000000000 40.078 > 9 10 Ca 0.82105931190599 0.48802760228056 0.25000000000000 40.078 > 9 11 Ca 0.32105931190599 0.98802760228056 0.25000000000000 40.078 > 9 12 Ca 0.82105931190599 0.98802760228056 0.25000000000000 40.078 > 9 13 Ca 0.17894068809401 0.01197239771944 0.75000000000000 40.078 > 13 14 Ca 0.67894068809401 0.01197239771944 0.75000000000000 40.078 > 13 15 Ca 0.17894068809401 0.51197239771944 0.75000000000000 40.078 > 13 16 Ca 0.67894068809401 0.51197239771944 0.75000000000000 40.078 > 13 17 Ca 0.06158630408960 0.37500000000000 0.50000000000000 40.078 > 17 18 Ca 0.56158630408960 0.37500000000000 0.50000000000000 40.078 > 17 19 Ca 0.06158630408960 0.87500000000000 0.50000000000000 40.078 > 17 20 Ca 0.56158630408960 0.87500000000000 0.50000000000000 40.078 > 17 21 Ca 0.06158630408960 0.37500000000000 0.00000000000000 40.078 > 21 22 Ca 0.56158630408960 0.37500000000000 0.00000000000000 40.078 > 21 23 Ca 0.06158630408960 0.87500000000000 0.00000000000000 40.078 > 21 24 Ca 0.56158630408960 0.87500000000000 0.00000000000000 40.078 > 21 25 Ca 0.43841369591040 0.12500000000000 0.50000000000000 40.078 > 25 26 Ca 0.93841369591040 0.12500000000000 0.50000000000000 40.078 > 25 27 Ca 0.43841369591040 0.62500000000000 0.50000000000000 40.078 > 25 28 Ca 0.93841369591040 0.62500000000000 0.50000000000000 40.078 > 25 29 Ca 0.43841369591040 0.12500000000000 0.00000000000000 40.078 > 29 30 Ca 0.93841369591040 0.12500000000000 0.00000000000000 40.078 > 29 31 Ca 0.43841369591040 0.62500000000000 0.00000000000000 40.078 > 29 32 Ca 0.93841369591040 0.62500000000000 0.00000000000000 40.078 > 29 33 As 0.31341678727460 0.37500000000000 0.00000000000000 74.922 > 33 34 As 0.81341678727460 0.37500000000000 0.00000000000000 74.922 > 33 35 As 0.31341678727460 0.87500000000000 0.00000000000000 74.922 > 33 36 As 0.81341678727460 0.87500000000000 0.00000000000000 74.922 > 33 37 As 0.18658321272540 0.12500000000000 0.50000000000000 74.922 > 37 38 As 0.68658321272540 0.12500000000000 0.50000000000000 74.922 > 37 39 As 0.18658321272540 0.62500000000000 0.50000000000000 74.922 > 37 40 As 0.68658321272540 0.62500000000000 0.50000000000000 74.922 > 37 41 As 0.31341678727460 0.37500000000000 0.50000000000000 74.922 > 41 42 As 0.81341678727460 0.37500000000000 0.50000000000000 74.922 > 41 43 As 0.31341678727460 0.87500000000000 0.50000000000000 74.922 > 41 44 As 0.81341678727460 0.87500000000000 0.50000000000000 74.922 > 41 45 As 0.18658321272540 0.12500000000000 0.00000000000000 74.922 > 45 46 As 0.68658321272540 0.12500000000000 0.00000000000000 74.922 > 45 47 As 0.18658321272540 0.62500000000000 0.00000000000000 74.922 > 45 48 As 0.68658321272540 0.62500000000000 0.00000000000000 74.922 > 45 49 Cl 0.00527212408709 0.09782152334189 0.25000000000000 35.453 > 49 50 Cl 0.50527212408709 0.09782152334189 0.25000000000000 35.453 > 49 51 Cl 0.00527212408709 0.59782152334189 0.25000000000000 35.453 > 49 52 Cl 0.50527212408709 0.59782152334189 0.25000000000000 35.453 > 49 53 Cl 0.49472787591291 0.34782152334189 0.25000000000000 35.453 > 53 54 Cl 0.99472787591291 0.34782152334189 0.25000000000000 35.453 > 53 55 Cl 0.49472787591291 0.84782152334189 0.25000000000000 35.453 > 53 56 Cl 0.99472787591291 0.84782152334189 0.25000000000000 35.453 > 53 57 Cl 0.00527212408709 0.15217847665811 0.75000000000000 35.453 > 57 58 Cl 0.50527212408709 0.15217847665811 0.75000000000000 35.453 > 57 59 Cl 0.00527212408709 0.65217847665811 0.75000000000000 35.453 > 57 60 Cl 0.50527212408709 0.65217847665811 0.75000000000000 35.453 > 57 61 Cl 0.49472787591291 0.40217847665811 0.75000000000000 35.453 > 61 62 Cl 0.99472787591291 0.40217847665811 0.75000000000000 35.453 > 61 63 Cl 0.49472787591291 0.90217847665811 0.75000000000000 35.453 > 61 64 Cl 0.99472787591291 0.90217847665811 0.75000000000000 35.453 > 61 65 O 0.23254680957337 0.38144933991200 0.62430345789935 15.999 > 65 66 O 0.73254680957337 0.38144933991200 0.62430345789935 15.999 > 65 67 O 0.23254680957337 0.88144933991200 0.62430345789935 15.999 > 65 68 O 0.73254680957337 0.88144933991200 0.62430345789935 15.999 > 65 69 O 0.39577646506099 0.28294937425970 0.52931655562127 15.999 > 69 70 O 0.89577646506099 0.28294937425970 0.52931655562127 15.999 > 69 71 O 0.39577646506099 0.78294937425970 0.52931655562127 15.999 > 69 72 O 0.89577646506099 0.78294937425970 0.52931655562127 15.999 > 69 73 O 0.39577646506099 0.46705062574030 0.02931655562127 15.999 > 73 74 O 0.89577646506099 0.46705062574030 0.02931655562127 15.999 > 73 75 O 0.39577646506099 0.96705062574030 0.02931655562127 15.999 > 73 76 O 0.89577646506099 0.96705062574030 0.02931655562127 15.999 > 73 77 O 0.39577646506099 0.46705062574030 0.47068344437873 15.999 > 77 78 O 0.89577646506099 0.46705062574030 0.47068344437873 15.999 > 77 79 O 0.39577646506099 0.96705062574030 0.47068344437873 15.999 > 77 80 O 0.89577646506099 0.96705062574030 0.47068344437873 15.999 > 77 81 O 0.10422353493901 0.03294937425970 0.52931655562127 15.999 > 81 82 O 0.60422353493901 0.03294937425970 0.52931655562127 15.999 > 81 83 O 0.10422353493901 0.53294937425970 0.52931655562127 15.999 > 81 84 O 0.60422353493901 0.53294937425970 0.52931655562127 15.999 > 81 85 O 0.26745319042663 0.11855066008800 0.37569654210065 15.999 > 85 86 O 0.76745319042663 0.11855066008800 0.37569654210065 15.999 > 85 87 O 0.26745319042663 0.61855066008800 0.37569654210065 15.999 > 85 88 O 0.76745319042663 0.61855066008800 0.37569654210065 15.999 > 85 89 O 0.23254680957337 0.36855066008800 0.12430345789935 15.999 > 89 90 O 0.73254680957337 0.36855066008800 0.12430345789935 15.999 > 89 91 O 0.23254680957337 0.86855066008800 0.12430345789935 15.999 > 89 92 O 0.73254680957337 0.86855066008800 0.12430345789935 15.999 > 89 93 O 0.26745319042663 0.13144933991200 0.62430345789935 15.999 > 93 94 O 0.76745319042663 0.13144933991200 0.62430345789935 15.999 > 93 95 O 0.26745319042663 0.63144933991200 0.62430345789935 15.999 > 93 96 O 0.76745319042663 0.63144933991200 0.62430345789935 15.999 > 93 97 O 0.26745319042663 0.11855066008800 0.12430345789935 15.999 > 97 98 O 0.76745319042663 0.11855066008800 0.12430345789935 15.999 > 97 99 O 0.26745319042663 0.61855066008800 0.12430345789935 15.999 > 97 100 O 0.76745319042663 0.61855066008800 0.12430345789935 15.999 > 97 101 O 0.26745319042663 0.13144933991200 0.87569654210065 15.999 > 101 102 O 0.76745319042663 0.13144933991200 0.87569654210065 15.999 > 101 103 O 0.26745319042663 0.63144933991200 0.87569654210065 15.999 > 101 104 O 0.76745319042663 0.63144933991200 0.87569654210065 15.999 > 101 105 O 0.23254680957337 0.36855066008800 0.37569654210065 15.999 > 105 106 O 0.73254680957337 0.36855066008800 0.37569654210065 15.999 > 105 107 O 0.23254680957337 0.86855066008800 0.37569654210065 15.999 > 105 108 O 0.73254680957337 0.86855066008800 0.37569654210065 15.999 > 105 109 O 0.39577646506099 0.28294937425970 0.97068344437873 15.999 > 109 110 O 0.89577646506099 0.28294937425970 0.97068344437873 15.999 > 109 111 O 0.39577646506099 0.78294937425970 0.97068344437873 15.999 > 109 112 O 0.89577646506099 0.78294937425970 0.97068344437873 15.999 > 109 113 O 0.10422353493901 0.21705062574030 0.47068344437873 15.999 > 113 114 O 0.60422353493901 0.21705062574030 0.47068344437873 15.999 > 113 115 O 0.10422353493901 0.71705062574030 0.47068344437873 15.999 > 113 116 O 0.60422353493901 0.71705062574030 0.47068344437873 15.999 > 113 117 O 0.10422353493901 0.03294937425970 0.97068344437873 15.999 > 117 118 O 0.60422353493901 0.03294937425970 0.97068344437873 15.999 > 117 119 O 0.10422353493901 0.53294937425970 0.97068344437873 15.999 > 117 120 O 0.60422353493901 0.53294937425970 0.97068344437873 15.999 > 117 121 O 0.10422353493901 0.21705062574030 0.02931655562127 15.999 > 121 122 O 0.60422353493901 0.21705062574030 0.02931655562127 15.999 > 121 123 O 0.10422353493901 0.71705062574030 0.02931655562127 15.999 > 121 124 O 0.60422353493901 0.71705062574030 0.02931655562127 15.999 > 121 125 O 0.23254680957337 0.38144933991200 0.87569654210065 15.999 > 125 126 O 0.73254680957337 0.38144933991200 0.87569654210065 15.999 > 125 127 O 0.23254680957337 0.88144933991200 0.87569654210065 15.999 > 125 128 O 0.73254680957337 0.88144933991200 0.87569654210065 15.999 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2906483 0.0000000 0.0000000 0.0000000 3.1996954 0.0000000 0.0000000 0.0000000 3.2968134 -------------------------- Born effective charges -------------------------- 1 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 2 Ca 2.1498669 0.3262150 -0.0000000 0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 3 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 4 Ca 2.1498669 -0.3262150 -0.0000000 -0.0512486 2.5687530 0.0000000 -0.0000000 -0.0000000 2.7608836 5 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 6 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 7 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 0.2397182 -0.0000000 0.1348135 2.2210556 8 Ca 2.7573559 0.0000000 -0.0000000 0.0000000 2.6176306 -0.2397182 -0.0000000 -0.1348135 2.2210556 9 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 10 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 11 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 -0.1212382 -0.0000000 -0.3213915 3.2402454 12 As 3.3817847 0.0000000 -0.0000000 0.0000000 3.1039323 0.1212382 -0.0000000 0.3213915 3.2402454 13 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 14 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 15 Cl -1.2438721 0.3180037 -0.0000000 0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 16 Cl -1.2438721 -0.3180037 -0.0000000 -0.3686191 -0.9812353 0.0000000 -0.0000000 -0.0000000 -1.3517657 17 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 18 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 19 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 20 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 21 O -1.7748347 -0.2975472 0.0013666 -0.4023709 -2.1921539 0.1371877 0.0230801 0.1704089 -1.3965837 22 O -1.7477330 0.2629732 0.3123822 0.2876768 -1.4623864 -0.0954849 0.3062835 -0.0575995 -2.0386258 23 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 24 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 25 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 26 O -1.7477330 -0.2629732 0.3123822 -0.2876768 -1.4623864 0.0954849 0.3062835 0.0575995 -2.0386258 27 O -1.7477330 -0.2629732 -0.3123822 -0.2876768 -1.4623864 -0.0954849 -0.3062835 -0.0575995 -2.0386258 28 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 29 O -1.7748347 0.2975472 -0.0013666 0.4023709 -2.1921539 0.1371877 -0.0230801 0.1704089 -1.3965837 30 O -1.7748347 -0.2975472 -0.0013666 -0.4023709 -2.1921539 -0.1371877 -0.0230801 -0.1704089 -1.3965837 31 O -1.7748347 0.2975472 0.0013666 0.4023709 -2.1921539 -0.1371877 0.0230801 -0.1704089 -1.3965837 32 O -1.7477330 0.2629732 -0.3123822 0.2876768 -1.4623864 0.0954849 -0.3062835 0.0575995 -2.0386258 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (xxx) -0.00000006 (xxx) -0.00000006 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 7 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 291, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.518 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.081 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.384 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.867 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.214 ( 0.000 0.000 0.000) 0.000 7.301 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.483 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 8.191 ( 0.000 0.000 0.000) 0.000 8.241 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 8.298 ( 0.000 0.000 0.000) 0.000 8.750 ( 0.000 0.000 0.000) 0.000 8.909 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.939 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.341 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 10.777 ( 0.000 0.000 0.000) 0.000 11.058 ( 0.000 0.000 0.000) 0.000 11.390 ( 0.000 0.000 0.000) 0.000 11.917 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.227 ( 0.000 0.000 0.000) 0.000 12.737 ( 0.000 0.000 0.000) 0.000 13.036 ( 0.000 0.000 0.000) 0.000 13.060 ( 0.000 0.000 0.000) 0.000 13.154 ( 0.000 0.000 0.000) 0.000 13.568 ( 0.000 0.000 0.000) 0.000 14.147 ( 0.000 0.000 0.000) 0.000 22.159 ( 0.000 0.000 0.000) 0.000 22.446 ( 0.000 0.000 0.000) 0.000 22.876 ( 0.000 0.000 0.000) 0.000 23.105 ( 0.000 0.000 0.000) 0.000 23.177 ( 0.000 0.000 0.000) 0.000 23.385 ( 0.000 0.000 0.000) 0.000 23.586 ( 0.000 0.000 0.000) 0.000 23.600 ( 0.000 0.000 0.000) 0.000 23.605 ( 0.000 0.000 0.000) 0.000 24.075 ( 0.000 0.000 0.000) 0.000 24.103 ( 0.000 0.000 0.000) 0.000 24.378 ( 0.000 0.000 0.000) 0.000 24.561 ( 0.000 0.000 0.000) 0.000 24.593 ( 0.000 0.000 0.000) 0.000 24.699 ( 0.000 0.000 0.000) 0.000 24.932 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 27.455 0.000 0.000) 27.455 0.652 ( 32.075 0.000 0.000) 32.075 1.047 ( 47.234 0.000 0.000) 47.234 1.916 ( -0.216 0.000 0.000) 0.216 1.945 ( 11.904 0.000 0.000) 11.904 2.438 ( 6.920 0.000 0.000) 6.920 2.444 ( 24.671 0.000 0.000) 24.671 2.849 ( 4.446 0.000 0.000) 4.446 2.944 ( -14.666 0.000 0.000) 14.666 3.259 ( -15.235 0.000 0.000) 15.235 3.328 ( 6.433 0.000 0.000) 6.433 3.536 ( -7.158 0.000 0.000) 7.158 3.629 ( 4.970 0.000 0.000) 4.970 3.674 ( 10.697 0.000 0.000) 10.697 3.764 ( -2.918 0.000 0.000) 2.918 3.924 ( 3.603 0.000 0.000) 3.603 3.982 ( -0.367 0.000 0.000) 0.367 4.012 ( 5.981 0.000 0.000) 5.981 4.062 ( -13.932 0.000 0.000) 13.932 4.233 ( 5.454 0.000 0.000) 5.454 4.342 ( -0.658 0.000 0.000) 0.658 4.442 ( -7.601 0.000 0.000) 7.601 4.576 ( -5.647 0.000 0.000) 5.647 4.652 ( -0.385 0.000 0.000) 0.385 4.711 ( 2.466 0.000 0.000) 2.466 4.781 ( 19.102 0.000 0.000) 19.102 4.795 ( 2.146 0.000 0.000) 2.146 4.869 ( 0.701 0.000 0.000) 0.701 4.977 ( 7.025 0.000 0.000) 7.025 5.109 ( 9.385 0.000 0.000) 9.385 5.111 ( -3.627 0.000 0.000) 3.627 5.126 ( -4.416 0.000 0.000) 4.416 5.209 ( 5.266 0.000 0.000) 5.266 5.315 ( -0.102 0.000 0.000) 0.102 5.479 ( -2.516 0.000 0.000) 2.516 5.782 ( -0.995 0.000 0.000) 0.995 5.869 ( -0.937 0.000 0.000) 0.937 5.899 ( 8.701 0.000 0.000) 8.701 6.051 ( -2.564 0.000 0.000) 2.564 6.052 ( -1.951 0.000 0.000) 1.951 6.234 ( 0.019 0.000 0.000) 0.019 6.301 ( -0.050 0.000 0.000) 0.050 6.369 ( -4.297 0.000 0.000) 4.297 6.404 ( 2.559 0.000 0.000) 2.559 6.496 ( 8.604 0.000 0.000) 8.604 6.638 ( -9.214 0.000 0.000) 9.214 6.692 ( -18.924 0.000 0.000) 18.924 6.708 ( -2.889 0.000 0.000) 2.889 6.863 ( -5.962 0.000 0.000) 5.962 7.215 ( 0.075 0.000 0.000) 0.075 7.365 ( 6.208 0.000 0.000) 6.208 7.509 ( 6.455 0.000 0.000) 6.455 7.511 ( 5.491 0.000 0.000) 5.491 7.702 ( 1.237 0.000 0.000) 1.237 7.888 ( 22.634 0.000 0.000) 22.634 8.165 ( -2.018 0.000 0.000) 2.018 8.224 ( -2.176 0.000 0.000) 2.176 8.314 ( 3.867 0.000 0.000) 3.867 8.317 ( 2.311 0.000 0.000) 2.311 8.722 ( -2.719 0.000 0.000) 2.719 8.865 ( -4.567 0.000 0.000) 4.567 9.507 ( -7.207 0.000 0.000) 7.207 9.612 ( -4.805 0.000 0.000) 4.805 9.938 ( -0.123 0.000 0.000) 0.123 10.287 ( -9.296 0.000 0.000) 9.296 10.350 ( 0.824 0.000 0.000) 0.824 10.651 ( -10.657 0.000 0.000) 10.657 10.781 ( 0.380 0.000 0.000) 0.380 11.064 ( 0.096 0.000 0.000) 0.096 11.395 ( 0.631 0.000 0.000) 0.631 11.944 ( 0.295 0.000 0.000) 0.295 12.109 ( 0.512 0.000 0.000) 0.512 12.230 ( 0.916 0.000 0.000) 0.916 12.619 ( -7.004 0.000 0.000) 7.004 12.995 ( -6.304 0.000 0.000) 6.304 13.153 ( 10.213 0.000 0.000) 10.213 13.241 ( 5.828 0.000 0.000) 5.828 13.532 ( -3.485 0.000 0.000) 3.485 13.556 ( 5.772 0.000 0.000) 5.772 14.135 ( -1.229 0.000 0.000) 1.229 22.178 ( 1.864 0.000 0.000) 1.864 22.441 ( -0.455 0.000 0.000) 0.455 22.894 ( 1.807 0.000 0.000) 1.807 23.082 ( -3.276 0.000 0.000) 3.276 23.172 ( 0.891 0.000 0.000) 0.891 23.390 ( 0.375 0.000 0.000) 0.375 23.572 ( -1.357 0.000 0.000) 1.357 23.589 ( -0.995 0.000 0.000) 0.995 23.920 ( 0.532 0.000 0.000) 0.532 24.056 ( -4.660 0.000 0.000) 4.660 24.072 ( -0.257 0.000 0.000) 0.257 24.352 ( -1.903 0.000 0.000) 1.903 24.647 ( -4.785 0.000 0.000) 4.785 24.674 ( 6.882 0.000 0.000) 6.882 24.872 ( -5.469 0.000 0.000) 5.469 25.599 ( 3.042 0.000 0.000) 3.042 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 26.107 0.000 0.000) 26.107 1.258 ( 27.773 0.000 0.000) 27.773 1.684 ( 15.488 0.000 0.000) 15.488 1.919 ( 1.081 0.000 0.000) 1.081 2.435 ( 36.827 0.000 0.000) 36.827 2.610 ( 8.859 0.000 0.000) 8.859 2.675 ( -10.332 0.000 0.000) 10.332 2.880 ( -9.845 0.000 0.000) 9.845 3.024 ( 0.760 0.000 0.000) 0.760 3.025 ( 30.467 0.000 0.000) 30.467 3.303 ( -14.226 0.000 0.000) 14.226 3.454 ( 4.446 0.000 0.000) 4.446 3.638 ( -9.919 0.000 0.000) 9.919 3.780 ( 4.762 0.000 0.000) 4.762 3.836 ( -7.622 0.000 0.000) 7.622 3.881 ( 7.963 0.000 0.000) 7.963 3.936 ( -10.617 0.000 0.000) 10.617 3.944 ( -10.045 0.000 0.000) 10.045 4.042 ( -2.405 0.000 0.000) 2.405 4.064 ( 10.337 0.000 0.000) 10.337 4.471 ( 1.992 0.000 0.000) 1.992 4.486 ( 10.081 0.000 0.000) 10.081 4.632 ( -1.781 0.000 0.000) 1.781 4.640 ( 9.458 0.000 0.000) 9.458 4.745 ( 1.240 0.000 0.000) 1.240 4.820 ( 1.083 0.000 0.000) 1.083 4.905 ( -10.144 0.000 0.000) 10.144 4.919 ( 3.434 0.000 0.000) 3.434 5.053 ( -2.729 0.000 0.000) 2.729 5.087 ( 8.864 0.000 0.000) 8.864 5.209 ( 15.795 0.000 0.000) 15.795 5.274 ( -1.082 0.000 0.000) 1.082 5.363 ( 14.320 0.000 0.000) 14.320 5.428 ( 8.055 0.000 0.000) 8.055 5.435 ( -1.697 0.000 0.000) 1.697 5.785 ( 2.978 0.000 0.000) 2.978 5.889 ( 4.056 0.000 0.000) 4.056 5.907 ( -6.083 0.000 0.000) 6.083 5.947 ( -8.203 0.000 0.000) 8.203 6.126 ( 7.005 0.000 0.000) 7.005 6.237 ( 0.065 0.000 0.000) 0.065 6.253 ( -7.319 0.000 0.000) 7.319 6.298 ( -0.236 0.000 0.000) 0.236 6.352 ( -8.299 0.000 0.000) 8.299 6.438 ( -8.930 0.000 0.000) 8.930 6.507 ( 2.555 0.000 0.000) 2.555 6.618 ( -5.409 0.000 0.000) 5.409 6.657 ( 6.161 0.000 0.000) 6.161 6.748 ( -5.797 0.000 0.000) 5.797 7.218 ( 0.460 0.000 0.000) 0.460 7.530 ( 9.724 0.000 0.000) 9.724 7.655 ( 7.577 0.000 0.000) 7.577 7.655 ( 8.042 0.000 0.000) 8.042 7.737 ( 2.304 0.000 0.000) 2.304 8.119 ( -2.605 0.000 0.000) 2.605 8.155 ( -4.455 0.000 0.000) 4.455 8.262 ( 13.725 0.000 0.000) 13.725 8.387 ( 4.255 0.000 0.000) 4.255 8.404 ( 4.751 0.000 0.000) 4.751 8.645 ( -4.806 0.000 0.000) 4.806 8.718 ( -10.464 0.000 0.000) 10.464 9.326 ( -9.793 0.000 0.000) 9.793 9.487 ( -7.291 0.000 0.000) 7.291 9.934 ( -0.315 0.000 0.000) 0.315 10.064 ( -11.810 0.000 0.000) 11.810 10.367 ( 0.639 0.000 0.000) 0.639 10.421 ( -10.685 0.000 0.000) 10.685 10.791 ( 0.515 0.000 0.000) 0.515 11.047 ( -1.808 0.000 0.000) 1.808 11.424 ( 2.358 0.000 0.000) 2.358 11.891 ( -3.918 0.000 0.000) 3.918 12.188 ( 5.495 0.000 0.000) 5.495 12.254 ( 1.480 0.000 0.000) 1.480 12.503 ( -4.215 0.000 0.000) 4.215 12.827 ( -9.855 0.000 0.000) 9.855 13.327 ( 2.871 0.000 0.000) 2.871 13.376 ( 10.850 0.000 0.000) 10.850 13.441 ( -5.256 0.000 0.000) 5.256 13.707 ( 8.222 0.000 0.000) 8.222 14.101 ( -2.010 0.000 0.000) 2.010 22.229 ( 3.070 0.000 0.000) 3.070 22.427 ( -0.942 0.000 0.000) 0.942 22.951 ( 4.043 0.000 0.000) 4.043 22.990 ( -5.075 0.000 0.000) 5.075 23.214 ( 2.730 0.000 0.000) 2.730 23.393 ( -0.293 0.000 0.000) 0.293 23.535 ( -2.110 0.000 0.000) 2.110 23.567 ( -0.995 0.000 0.000) 0.995 23.923 ( -8.220 0.000 0.000) 8.220 23.929 ( 0.228 0.000 0.000) 0.228 24.066 ( -0.305 0.000 0.000) 0.305 24.315 ( -1.686 0.000 0.000) 1.686 24.535 ( -5.750 0.000 0.000) 5.750 24.747 ( -6.244 0.000 0.000) 6.244 24.825 ( 7.523 0.000 0.000) 7.523 25.667 ( 3.413 0.000 0.000) 3.413 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 22.359 0.000 0.000) 22.359 1.655 ( 8.885 0.000 0.000) 8.885 1.850 ( 4.047 0.000 0.000) 4.047 2.041 ( 13.452 0.000 0.000) 13.452 2.525 ( -15.687 0.000 0.000) 15.687 2.572 ( -0.032 0.000 0.000) 0.032 2.847 ( 8.202 0.000 0.000) 8.202 3.011 ( -14.096 0.000 0.000) 14.096 3.118 ( 3.813 0.000 0.000) 3.813 3.146 ( 27.578 0.000 0.000) 27.578 3.403 ( -10.916 0.000 0.000) 10.916 3.496 ( 3.030 0.000 0.000) 3.030 3.502 ( -18.771 0.000 0.000) 18.771 3.560 ( 21.660 0.000 0.000) 21.660 3.755 ( -6.828 0.000 0.000) 6.828 3.768 ( 0.121 0.000 0.000) 0.121 3.956 ( -0.390 0.000 0.000) 0.390 4.029 ( 8.740 0.000 0.000) 8.740 4.096 ( 4.351 0.000 0.000) 4.351 4.295 ( 9.073 0.000 0.000) 9.073 4.406 ( -6.815 0.000 0.000) 6.815 4.584 ( -1.098 0.000 0.000) 1.098 4.669 ( 5.066 0.000 0.000) 5.066 4.724 ( -3.360 0.000 0.000) 3.360 4.790 ( 4.920 0.000 0.000) 4.920 4.856 ( 5.715 0.000 0.000) 5.715 4.864 ( 3.334 0.000 0.000) 3.334 4.979 ( 2.090 0.000 0.000) 2.090 5.007 ( -2.314 0.000 0.000) 2.314 5.099 ( -6.611 0.000 0.000) 6.611 5.253 ( -0.796 0.000 0.000) 0.796 5.427 ( 1.320 0.000 0.000) 1.320 5.525 ( 2.220 0.000 0.000) 2.220 5.529 ( 13.635 0.000 0.000) 13.635 5.588 ( 8.569 0.000 0.000) 8.569 5.759 ( -7.897 0.000 0.000) 7.897 5.772 ( -7.547 0.000 0.000) 7.547 5.892 ( 3.417 0.000 0.000) 3.417 6.038 ( 9.735 0.000 0.000) 9.735 6.101 ( -6.505 0.000 0.000) 6.505 6.233 ( -0.458 0.000 0.000) 0.458 6.234 ( 3.598 0.000 0.000) 3.598 6.262 ( -1.623 0.000 0.000) 1.623 6.293 ( -0.319 0.000 0.000) 0.319 6.355 ( 1.459 0.000 0.000) 1.459 6.480 ( -7.879 0.000 0.000) 7.879 6.520 ( -2.931 0.000 0.000) 2.931 6.695 ( 1.727 0.000 0.000) 1.727 6.753 ( 3.221 0.000 0.000) 3.221 7.249 ( 2.828 0.000 0.000) 2.828 7.725 ( 9.188 0.000 0.000) 9.188 7.752 ( 1.531 0.000 0.000) 1.531 7.802 ( 7.329 0.000 0.000) 7.329 7.834 ( 6.672 0.000 0.000) 6.672 8.054 ( -5.592 0.000 0.000) 5.592 8.064 ( -2.891 0.000 0.000) 2.891 8.422 ( 2.463 0.000 0.000) 2.463 8.449 ( -15.522 0.000 0.000) 15.522 8.468 ( 3.379 0.000 0.000) 3.379 8.487 ( 3.267 0.000 0.000) 3.267 8.552 ( -3.320 0.000 0.000) 3.320 9.161 ( -5.999 0.000 0.000) 5.999 9.348 ( -5.786 0.000 0.000) 5.786 9.860 ( -7.722 0.000 0.000) 7.722 9.927 ( -0.312 0.000 0.000) 0.312 10.265 ( -4.745 0.000 0.000) 4.745 10.373 ( 0.074 0.000 0.000) 0.074 10.800 ( 0.344 0.000 0.000) 0.344 11.004 ( -1.996 0.000 0.000) 1.996 11.484 ( 3.234 0.000 0.000) 3.234 11.827 ( -2.223 0.000 0.000) 2.223 12.282 ( 3.439 0.000 0.000) 3.439 12.283 ( 1.227 0.000 0.000) 1.227 12.450 ( -1.364 0.000 0.000) 1.364 12.637 ( -8.162 0.000 0.000) 8.162 13.343 ( -4.012 0.000 0.000) 4.012 13.367 ( 1.227 0.000 0.000) 1.227 13.552 ( 6.271 0.000 0.000) 6.271 13.846 ( 5.090 0.000 0.000) 5.090 14.063 ( -1.592 0.000 0.000) 1.592 22.293 ( 3.117 0.000 0.000) 3.117 22.403 ( -1.496 0.000 0.000) 1.496 22.904 ( -3.151 0.000 0.000) 3.151 23.053 ( 5.890 0.000 0.000) 5.890 23.264 ( 1.997 0.000 0.000) 1.997 23.365 ( -2.912 0.000 0.000) 2.912 23.496 ( -1.642 0.000 0.000) 1.642 23.553 ( -0.467 0.000 0.000) 0.467 23.763 ( -6.720 0.000 0.000) 6.720 23.928 ( -0.193 0.000 0.000) 0.193 24.061 ( -0.179 0.000 0.000) 0.179 24.287 ( -1.051 0.000 0.000) 1.051 24.439 ( -3.543 0.000 0.000) 3.543 24.647 ( -3.500 0.000 0.000) 3.500 24.950 ( 4.559 0.000 0.000) 4.559 25.723 ( 2.019 0.000 0.000) 2.019 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.291 ( -0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.872 ( -0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.700 ( -0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 4.922 ( 0.000 0.000 0.000) 0.000 4.962 ( -0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.464 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.671 ( -0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.693 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.217 ( -0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.287 ( -0.000 0.000 0.000) 0.000 6.357 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.765 ( 0.000 0.000 0.000) 0.000 7.853 ( -0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 7.963 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.227 ( -0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000 9.101 ( 0.000 0.000 0.000) 0.000 9.286 ( 0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.923 ( 0.000 0.000 0.000) 0.000 10.222 ( 0.000 0.000 0.000) 0.000 10.373 ( 0.000 0.000 0.000) 0.000 10.803 ( 0.000 0.000 0.000) 0.000 10.982 ( 0.000 0.000 0.000) 0.000 11.523 ( 0.000 0.000 0.000) 0.000 11.805 ( 0.000 0.000 0.000) 0.000 12.297 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 0.000) 0.000 12.438 ( 0.000 0.000 0.000) 0.000 12.547 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.379 ( 0.000 0.000 0.000) 0.000 13.615 ( 0.000 0.000 0.000) 0.000 13.898 ( 0.000 0.000 0.000) 0.000 14.046 ( 0.000 0.000 0.000) 0.000 22.336 ( -0.000 0.000 0.000) 0.000 22.377 ( 0.000 0.000 0.000) 0.000 22.872 ( 0.000 0.000 0.000) 0.000 23.140 ( 0.000 0.000 0.000) 0.000 23.285 ( 0.000 0.000 0.000) 0.000 23.307 ( 0.000 0.000 0.000) 0.000 23.478 ( 0.000 0.000 0.000) 0.000 23.548 ( 0.000 0.000 0.000) 0.000 23.692 ( 0.000 0.000 0.000) 0.000 23.926 ( 0.000 0.000 0.000) 0.000 24.059 ( 0.000 0.000 0.000) 0.000 24.276 ( 0.000 0.000 0.000) 0.000 24.403 ( 0.000 0.000 0.000) 0.000 24.612 ( 0.000 0.000 0.000) 0.000 24.996 ( 0.000 0.000 0.000) 0.000 25.744 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 31.903 0.000) 31.903 0.686 ( 0.000 33.678 0.000) 33.678 1.285 ( 0.000 60.049 0.000) 60.049 1.986 ( 0.000 13.915 0.000) 13.915 2.191 ( 0.000 14.386 0.000) 14.386 2.261 ( 0.000 8.561 0.000) 8.561 2.642 ( 0.000 24.319 0.000) 24.319 2.788 ( 0.000 -2.057 0.000) 2.057 3.167 ( 0.000 2.783 0.000) 2.783 3.209 ( 0.000 -4.131 0.000) 4.131 3.480 ( 0.000 1.514 0.000) 1.514 3.490 ( 0.000 -5.174 0.000) 5.174 3.501 ( 0.000 -2.878 0.000) 2.878 3.610 ( 0.000 -4.320 0.000) 4.320 3.730 ( 0.000 -2.272 0.000) 2.272 3.781 ( 0.000 1.454 0.000) 1.454 3.854 ( 0.000 -13.857 0.000) 13.857 3.909 ( 0.000 -0.299 0.000) 0.299 4.086 ( 0.000 1.128 0.000) 1.128 4.370 ( 0.000 -1.617 0.000) 1.617 4.392 ( 0.000 -0.912 0.000) 0.912 4.440 ( 0.000 2.528 0.000) 2.528 4.557 ( 0.000 -0.765 0.000) 0.765 4.576 ( 0.000 -5.934 0.000) 5.934 4.648 ( 0.000 -0.268 0.000) 0.268 4.675 ( 0.000 3.313 0.000) 3.313 4.817 ( 0.000 1.826 0.000) 1.826 4.954 ( 0.000 6.227 0.000) 6.227 4.978 ( 0.000 5.569 0.000) 5.569 5.077 ( 0.000 10.230 0.000) 10.230 5.114 ( 0.000 3.912 0.000) 3.912 5.153 ( 0.000 1.021 0.000) 1.021 5.347 ( 0.000 0.790 0.000) 0.790 5.498 ( 0.000 0.052 0.000) 0.052 5.516 ( 0.000 18.917 0.000) 18.917 5.704 ( 0.000 -5.729 0.000) 5.729 5.802 ( 0.000 0.929 0.000) 0.929 5.915 ( 0.000 2.841 0.000) 2.841 6.040 ( 0.000 -3.731 0.000) 3.731 6.111 ( 0.000 -9.403 0.000) 9.403 6.214 ( 0.000 9.496 0.000) 9.496 6.302 ( 0.000 1.051 0.000) 1.051 6.332 ( 0.000 4.057 0.000) 4.057 6.371 ( 0.000 -3.028 0.000) 3.028 6.447 ( 0.000 -2.715 0.000) 2.715 6.577 ( 0.000 -18.064 0.000) 18.064 6.743 ( 0.000 -0.109 0.000) 0.109 6.963 ( 0.000 -7.694 0.000) 7.694 7.054 ( 0.000 2.001 0.000) 2.001 7.136 ( 0.000 6.358 0.000) 6.358 7.162 ( 0.000 -3.809 0.000) 3.809 7.268 ( 0.000 -6.431 0.000) 6.431 7.478 ( 0.000 -0.766 0.000) 0.766 7.626 ( 0.000 -6.678 0.000) 6.678 7.685 ( 0.000 9.440 0.000) 9.440 7.914 ( 0.000 -5.184 0.000) 5.184 8.001 ( 0.000 -17.078 0.000) 17.078 8.085 ( 0.000 -13.795 0.000) 13.795 8.087 ( 0.000 -19.424 0.000) 19.424 8.349 ( 0.000 -13.108 0.000) 13.108 8.776 ( 0.000 3.100 0.000) 3.100 8.952 ( 0.000 3.806 0.000) 3.806 9.639 ( 0.000 -2.923 0.000) 2.923 10.074 ( 0.000 12.761 0.000) 12.761 10.138 ( 0.000 -8.456 0.000) 8.456 10.788 ( 0.000 1.146 0.000) 1.146 10.898 ( 0.000 11.538 0.000) 11.538 11.199 ( 0.000 12.647 0.000) 12.647 11.444 ( 0.000 5.074 0.000) 5.074 11.948 ( 0.000 1.336 0.000) 1.336 12.111 ( 0.000 -0.867 0.000) 0.867 12.139 ( 0.000 -6.861 0.000) 6.861 12.163 ( 0.000 -1.752 0.000) 1.752 12.305 ( 0.000 6.932 0.000) 6.932 12.694 ( 0.000 -4.136 0.000) 4.136 13.081 ( 0.000 -5.649 0.000) 5.649 13.090 ( 0.000 4.496 0.000) 4.496 13.522 ( 0.000 -4.342 0.000) 4.342 13.646 ( 0.000 7.727 0.000) 7.727 14.135 ( 0.000 -1.199 0.000) 1.199 22.208 ( 0.000 4.280 0.000) 4.280 22.446 ( 0.000 0.003 0.000) 0.003 23.100 ( 0.000 -0.531 0.000) 0.531 23.142 ( 0.000 -2.679 0.000) 2.679 23.419 ( 0.000 3.218 0.000) 3.218 23.596 ( 0.000 -0.419 0.000) 0.419 23.605 ( 0.000 0.170 0.000) 0.170 23.698 ( 0.000 10.071 0.000) 10.071 24.091 ( 0.000 1.798 0.000) 1.798 24.133 ( 0.000 2.942 0.000) 2.942 24.280 ( 0.000 -4.225 0.000) 4.225 24.401 ( 0.000 1.887 0.000) 1.887 24.570 ( 0.000 -2.335 0.000) 2.335 24.606 ( 0.000 4.242 0.000) 4.242 24.668 ( 0.000 -3.047 0.000) 3.047 25.243 ( 0.000 -4.239 0.000) 4.239 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 18.062 24.656 0.000) 30.563 1.025 ( 24.131 24.833 0.000) 34.627 1.552 ( 22.443 41.444 0.000) 47.131 2.073 ( 4.272 13.367 0.000) 14.033 2.162 ( 6.702 20.024 0.000) 21.116 2.469 ( 16.872 6.990 0.000) 18.263 2.729 ( 9.331 18.668 0.000) 20.871 2.859 ( 7.620 3.004 0.000) 8.191 2.995 ( -13.398 4.057 0.000) 13.999 3.238 ( 2.232 -6.186 0.000) 6.576 3.291 ( -13.803 3.133 0.000) 14.154 3.531 ( -1.346 -2.337 0.000) 2.696 3.599 ( 3.026 -2.927 0.000) 4.210 3.614 ( 10.066 -5.490 0.000) 11.466 3.784 ( -2.895 1.960 0.000) 3.496 3.828 ( 5.473 -8.007 0.000) 9.698 3.914 ( 0.946 -7.787 0.000) 7.845 3.993 ( 5.992 -2.351 0.000) 6.437 4.034 ( -5.544 0.286 0.000) 5.551 4.273 ( 3.697 -0.336 0.000) 3.712 4.288 ( -9.952 -2.163 0.000) 10.185 4.462 ( -4.933 1.768 0.000) 5.241 4.500 ( 1.689 -1.850 0.000) 2.505 4.645 ( 3.700 -4.459 0.000) 5.794 4.760 ( 4.970 4.977 0.000) 7.033 4.823 ( 10.079 5.487 0.000) 11.476 4.839 ( 1.757 2.802 0.000) 3.307 4.948 ( -0.192 2.967 0.000) 2.973 4.984 ( -0.073 3.125 0.000) 3.126 5.038 ( 6.104 3.720 0.000) 7.148 5.110 ( -0.275 2.368 0.000) 2.384 5.185 ( -6.786 -0.446 0.000) 6.801 5.272 ( 5.147 7.096 0.000) 8.766 5.472 ( -1.879 0.514 0.000) 1.948 5.612 ( 2.784 19.450 0.000) 19.648 5.794 ( -0.711 1.552 0.000) 1.707 5.824 ( 8.557 -6.670 0.000) 10.850 5.912 ( 0.168 4.197 0.000) 4.201 5.997 ( -4.109 -4.414 0.000) 6.031 6.131 ( 1.425 -9.069 0.000) 9.181 6.161 ( -5.597 6.120 0.000) 8.293 6.274 ( -0.952 -4.074 0.000) 4.184 6.328 ( -0.241 3.172 0.000) 3.181 6.408 ( 3.307 -2.992 0.000) 4.459 6.513 ( 5.372 -1.080 0.000) 5.480 6.582 ( -0.202 -10.223 0.000) 10.225 6.651 ( -7.934 1.050 0.000) 8.003 6.753 ( -8.719 2.808 0.000) 9.160 6.808 ( -16.249 2.210 0.000) 16.398 7.022 ( 3.209 -14.035 0.000) 14.397 7.419 ( 5.068 2.275 0.000) 5.555 7.448 ( 7.829 -5.187 0.000) 9.391 7.503 ( 3.256 -2.588 0.000) 4.159 7.619 ( 0.805 -5.935 0.000) 5.990 7.924 ( 15.527 -1.361 0.000) 15.587 7.992 ( -0.410 -15.316 0.000) 15.321 8.066 ( 2.069 -12.335 0.000) 12.507 8.127 ( 2.506 -16.469 0.000) 16.659 8.128 ( 6.984 -14.232 0.000) 15.853 8.716 ( 21.746 -25.070 0.000) 33.187 8.751 ( -2.453 3.152 0.000) 3.993 8.950 ( 3.078 -1.681 0.000) 3.507 9.590 ( -4.725 -2.724 0.000) 5.454 10.066 ( -0.889 12.156 0.000) 12.188 10.084 ( -5.008 -7.847 0.000) 9.309 10.775 ( -5.668 6.402 0.000) 8.550 10.797 ( -4.383 6.355 0.000) 7.720 10.946 ( -24.794 17.827 0.000) 30.538 11.431 ( -2.377 4.358 0.000) 4.964 11.498 ( -14.723 25.977 0.000) 29.859 11.936 ( -3.045 -2.612 0.000) 4.012 12.109 ( 3.063 0.070 0.000) 3.064 12.175 ( 1.952 -3.512 0.000) 4.018 12.581 ( -5.927 -3.715 0.000) 6.995 12.807 ( 7.392 -8.946 0.000) 11.605 13.185 ( 7.513 -4.989 0.000) 9.019 13.191 ( 8.911 3.156 0.000) 9.453 13.493 ( -2.697 -3.593 0.000) 4.493 13.675 ( 3.734 8.052 0.000) 8.875 14.126 ( -1.104 -1.205 0.000) 1.634 22.223 ( 1.485 3.945 0.000) 4.215 22.442 ( -0.422 0.040 0.000) 0.424 23.073 ( -3.297 -0.841 0.000) 3.402 23.143 ( 1.006 -2.283 0.000) 2.495 23.263 ( -18.118 17.713 0.000) 25.337 23.424 ( 0.139 3.129 0.000) 3.132 23.587 ( -1.271 -0.066 0.000) 1.273 23.668 ( -2.573 8.607 0.000) 8.983 23.974 ( -5.459 4.307 0.000) 6.953 24.091 ( -4.150 3.274 0.000) 5.286 24.103 ( 0.748 3.140 0.000) 3.228 24.356 ( -2.846 0.083 0.000) 2.848 24.605 ( -4.128 -3.891 0.000) 5.673 24.664 ( 7.442 -1.007 0.000) 7.510 24.821 ( -0.485 -3.127 0.000) 3.165 25.428 ( 10.736 -10.819 0.000) 15.242 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 22.509 17.157 0.000) 28.302 1.499 ( 23.032 19.197 0.000) 29.983 1.886 ( 8.804 19.087 0.000) 21.020 2.072 ( 0.063 13.692 0.000) 13.692 2.631 ( 31.549 17.894 0.000) 36.270 2.719 ( 5.881 8.245 0.000) 10.127 2.747 ( -8.665 6.811 0.000) 11.021 2.920 ( 2.977 3.757 0.000) 4.793 3.044 ( -4.287 3.997 0.000) 5.861 3.197 ( 24.971 14.340 0.000) 28.795 3.219 ( -6.725 -7.179 0.000) 9.837 3.466 ( -0.789 0.478 0.000) 0.922 3.647 ( -8.484 -0.199 0.000) 8.486 3.722 ( -2.793 -7.421 0.000) 7.929 3.771 ( 0.302 -1.617 0.000) 1.645 3.821 ( 5.045 -3.759 0.000) 6.292 3.959 ( -0.313 -6.843 0.000) 6.850 3.988 ( -4.669 3.259 0.000) 5.694 4.016 ( 3.444 -1.151 0.000) 3.632 4.094 ( -1.763 6.020 0.000) 6.273 4.426 ( 6.086 -3.892 0.000) 7.225 4.469 ( 5.066 -1.689 0.000) 5.340 4.531 ( 0.727 -1.439 0.000) 1.612 4.713 ( 3.297 -1.711 0.000) 3.714 4.756 ( -2.636 0.162 0.000) 2.641 4.851 ( -0.259 2.630 0.000) 2.642 4.896 ( -4.617 7.410 0.000) 8.731 4.962 ( 1.280 -5.132 0.000) 5.289 4.994 ( 1.950 6.135 0.000) 6.438 5.124 ( 4.992 -1.544 0.000) 5.225 5.236 ( 12.303 1.797 0.000) 12.434 5.264 ( 9.775 4.859 0.000) 10.916 5.406 ( 7.104 5.083 0.000) 8.735 5.435 ( -1.478 0.687 0.000) 1.630 5.680 ( 5.859 14.006 0.000) 15.182 5.772 ( -1.114 1.602 0.000) 1.951 5.861 ( -7.160 -2.916 0.000) 7.731 5.961 ( 5.274 6.098 0.000) 8.062 5.983 ( -0.267 -6.732 0.000) 6.737 6.007 ( -3.703 -2.425 0.000) 4.426 6.156 ( 0.022 -6.842 0.000) 6.842 6.201 ( -5.274 -3.415 0.000) 6.283 6.318 ( -1.121 2.154 0.000) 2.428 6.462 ( -8.485 1.973 0.000) 8.712 6.466 ( 0.405 1.644 0.000) 1.693 6.534 ( -1.551 6.152 0.000) 6.344 6.616 ( -3.639 -1.269 0.000) 3.854 6.650 ( -1.284 -5.155 0.000) 5.313 6.665 ( 4.943 1.025 0.000) 5.048 7.102 ( 4.357 -11.082 0.000) 11.908 7.512 ( 4.633 -1.360 0.000) 4.828 7.538 ( 2.657 -10.871 0.000) 11.191 7.584 ( 3.150 -6.144 0.000) 6.905 7.656 ( 2.897 -5.182 0.000) 5.937 7.970 ( -2.637 -15.375 0.000) 15.599 7.999 ( 1.559 -10.440 0.000) 10.555 8.184 ( 3.154 -17.538 0.000) 17.819 8.230 ( 4.209 -14.766 0.000) 15.354 8.325 ( 13.837 2.384 0.000) 14.041 8.689 ( -3.271 3.538 0.000) 4.818 8.765 ( -6.303 3.246 0.000) 7.090 9.139 ( 5.772 -17.291 0.000) 18.228 9.467 ( -7.080 -2.309 0.000) 7.447 9.958 ( -7.291 -7.116 0.000) 10.188 10.035 ( -2.238 10.184 0.000) 10.427 10.520 ( -14.792 14.500 0.000) 20.714 10.577 ( -9.267 13.686 0.000) 16.528 10.783 ( -0.294 -0.550 0.000) 0.623 11.310 ( -5.183 16.565 0.000) 17.357 11.436 ( -0.317 3.433 0.000) 3.448 11.852 ( -4.167 -4.117 0.000) 5.857 12.183 ( 2.267 -4.708 0.000) 5.225 12.231 ( 4.303 2.198 0.000) 4.832 12.473 ( -4.080 -2.861 0.000) 4.984 12.784 ( -6.436 -2.530 0.000) 6.915 13.309 ( 4.654 -1.866 0.000) 5.014 13.369 ( 4.405 -1.002 0.000) 4.518 13.445 ( 1.490 0.544 0.000) 1.586 13.788 ( 6.661 6.172 0.000) 9.081 14.092 ( -2.165 -1.107 0.000) 2.432 22.263 ( 2.452 3.045 0.000) 3.910 22.429 ( -0.892 0.122 0.000) 0.901 22.987 ( -4.621 -0.179 0.000) 4.624 23.078 ( -2.640 9.810 0.000) 10.159 23.176 ( 1.938 -3.123 0.000) 3.676 23.419 ( -1.085 2.121 0.000) 2.382 23.563 ( -0.790 -0.219 0.000) 0.820 23.613 ( -2.639 6.834 0.000) 7.326 23.888 ( -6.016 -0.867 0.000) 6.079 24.006 ( -2.847 4.683 0.000) 5.480 24.106 ( -0.470 3.629 0.000) 3.659 24.315 ( -1.167 0.218 0.000) 1.188 24.506 ( -5.230 -2.898 0.000) 5.979 24.749 ( -4.603 0.809 0.000) 4.674 24.819 ( 7.470 -0.747 0.000) 7.507 25.583 ( 5.504 -7.478 0.000) 9.286 ======================= Grid point 12 (9/60) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 20.506 12.942 0.000) 24.249 1.865 ( 8.684 18.244 0.000) 20.205 1.983 ( 4.252 12.088 0.000) 12.814 2.146 ( 9.223 10.443 0.000) 13.933 2.587 ( -14.096 5.939 0.000) 15.296 2.638 ( -0.764 6.362 0.000) 6.408 2.970 ( 5.452 10.074 0.000) 11.455 2.984 ( -10.192 -1.531 0.000) 10.307 3.177 ( 9.626 4.271 0.000) 10.531 3.200 ( 12.257 2.057 0.000) 12.429 3.439 ( -9.489 3.207 0.000) 10.017 3.453 ( -10.201 -2.943 0.000) 10.617 3.554 ( 4.336 3.447 0.000) 5.539 3.657 ( 12.192 7.642 0.000) 14.389 3.747 ( -2.391 1.452 0.000) 2.797 3.839 ( 4.434 1.837 0.000) 4.800 3.992 ( 1.098 3.511 0.000) 3.678 4.021 ( 8.291 1.205 0.000) 8.378 4.081 ( 4.245 0.032 0.000) 4.245 4.235 ( 7.324 -4.090 0.000) 8.389 4.421 ( -5.152 -0.782 0.000) 5.211 4.519 ( -2.961 0.085 0.000) 2.962 4.543 ( 1.407 -10.815 0.000) 10.906 4.658 ( -4.128 -6.121 0.000) 7.383 4.789 ( 3.999 -0.040 0.000) 3.999 4.870 ( 0.439 4.359 0.000) 4.381 4.873 ( 2.513 0.674 0.000) 2.602 4.987 ( 1.170 0.169 0.000) 1.182 5.040 ( 1.989 5.613 0.000) 5.955 5.217 ( 3.320 3.799 0.000) 5.045 5.344 ( -1.124 12.144 0.000) 12.195 5.424 ( 1.312 0.082 0.000) 1.315 5.497 ( 2.834 0.667 0.000) 2.911 5.521 ( 12.876 -1.155 0.000) 12.928 5.702 ( -7.540 -3.212 0.000) 8.196 5.769 ( 1.620 3.607 0.000) 3.954 5.822 ( -7.459 2.717 0.000) 7.938 5.864 ( 8.107 3.057 0.000) 8.664 6.035 ( -5.341 -0.599 0.000) 5.374 6.078 ( 2.596 -13.342 0.000) 13.592 6.088 ( 4.010 1.513 0.000) 4.286 6.182 ( 0.069 -4.172 0.000) 4.172 6.282 ( -1.992 0.716 0.000) 2.117 6.382 ( 1.217 3.620 0.000) 3.819 6.459 ( 0.846 11.727 0.000) 11.758 6.519 ( -4.732 2.344 0.000) 5.281 6.535 ( -0.795 2.309 0.000) 2.442 6.660 ( 1.657 -2.408 0.000) 2.923 6.762 ( 3.528 0.726 0.000) 3.602 7.184 ( 3.707 -7.294 0.000) 8.182 7.552 ( -0.813 -18.099 0.000) 18.117 7.588 ( 2.503 -11.529 0.000) 11.798 7.615 ( 0.329 -12.063 0.000) 12.067 7.725 ( 3.139 -7.434 0.000) 8.070 7.920 ( -1.960 -10.088 0.000) 10.276 8.055 ( 3.568 -2.304 0.000) 4.247 8.240 ( 2.098 -17.357 0.000) 17.484 8.295 ( 2.036 -15.725 0.000) 15.856 8.495 ( 3.250 3.579 0.000) 4.834 8.607 ( -8.187 9.152 0.000) 12.280 8.649 ( -0.227 4.826 0.000) 4.831 9.151 ( -2.163 -5.624 0.000) 6.026 9.334 ( -5.551 -1.831 0.000) 5.845 9.814 ( -6.139 -4.621 0.000) 7.684 9.986 ( -2.206 7.385 0.000) 7.707 10.349 ( -3.823 4.047 0.000) 5.567 10.447 ( -3.724 15.357 0.000) 15.802 10.778 ( -0.221 -1.917 0.000) 1.930 11.233 ( -2.626 16.775 0.000) 16.979 11.439 ( 0.533 -3.451 0.000) 3.492 11.788 ( -2.165 -4.009 0.000) 4.556 12.210 ( 0.880 -6.195 0.000) 6.258 12.308 ( 2.836 1.920 0.000) 3.425 12.423 ( -1.145 -2.657 0.000) 2.893 12.635 ( -6.969 0.745 0.000) 7.009 13.332 ( -2.803 -0.547 0.000) 2.856 13.374 ( 2.020 0.301 0.000) 2.042 13.570 ( 5.714 1.211 0.000) 5.841 13.906 ( 4.664 4.688 0.000) 6.613 14.048 ( -1.956 -1.271 0.000) 2.332 22.315 ( 2.531 1.916 0.000) 3.174 22.406 ( -1.398 0.256 0.000) 1.422 22.910 ( -2.844 0.557 0.000) 2.898 23.093 ( 3.177 3.464 0.000) 4.700 23.210 ( 1.234 -4.316 0.000) 4.489 23.369 ( -3.870 0.035 0.000) 3.871 23.566 ( 1.035 1.160 0.000) 1.555 23.571 ( -1.496 6.271 0.000) 6.447 23.744 ( -6.915 -0.918 0.000) 6.976 23.979 ( -0.575 4.120 0.000) 4.160 24.090 ( -0.895 2.034 0.000) 2.223 24.304 ( -0.164 2.303 0.000) 2.309 24.417 ( -3.303 -2.213 0.000) 3.976 24.673 ( -2.726 2.973 0.000) 4.034 24.941 ( 4.425 -1.018 0.000) 4.541 25.662 ( 2.571 -5.862 0.000) 6.401 ======================= Grid point 13 (10/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 0.000 17.406 0.000) 17.406 1.990 ( 0.000 10.983 0.000) 10.983 2.033 ( 0.000 13.549 0.000) 13.549 2.318 ( 0.000 6.500 0.000) 6.500 2.374 ( 0.000 7.834 0.000) 7.834 2.663 ( -0.000 4.331 0.000) 4.331 2.824 ( 0.000 0.557 0.000) 0.557 3.039 ( -0.000 6.273 0.000) 6.273 3.241 ( -0.000 -1.870 0.000) 1.870 3.309 ( -0.000 16.002 0.000) 16.002 3.324 ( 0.000 2.216 0.000) 2.216 3.326 ( 0.000 -2.216 0.000) 2.216 3.593 ( 0.000 -6.079 0.000) 6.079 3.638 ( 0.000 -0.821 0.000) 0.821 3.937 ( 0.000 6.666 0.000) 6.666 3.946 ( -0.000 6.188 0.000) 6.188 4.023 ( 0.000 -7.553 0.000) 7.553 4.049 ( -0.000 20.880 0.000) 20.880 4.220 ( -0.000 2.761 0.000) 2.761 4.240 ( 0.000 -3.315 0.000) 3.315 4.375 ( -0.000 -14.854 0.000) 14.854 4.421 ( 0.000 8.769 0.000) 8.769 4.551 ( -0.000 -13.589 0.000) 13.589 4.645 ( 0.000 -10.258 0.000) 10.258 4.837 ( 0.000 -2.080 0.000) 2.080 4.861 ( 0.000 4.871 0.000) 4.871 4.909 ( 0.000 0.082 0.000) 0.082 5.002 ( -0.000 3.261 0.000) 3.261 5.059 ( 0.000 5.840 0.000) 5.840 5.258 ( -0.000 4.087 0.000) 4.087 5.307 ( 0.000 16.913 0.000) 16.913 5.455 ( 0.000 -0.627 0.000) 0.627 5.528 ( 0.000 -0.343 0.000) 0.343 5.608 ( 0.000 -2.730 0.000) 2.730 5.682 ( 0.000 -1.108 0.000) 1.108 5.719 ( 0.000 3.009 0.000) 3.009 5.794 ( 0.000 0.400 0.000) 0.400 5.915 ( -0.000 -8.633 0.000) 8.633 5.992 ( 0.000 13.981 0.000) 13.981 6.100 ( 0.000 -14.547 0.000) 14.547 6.156 ( -0.000 -3.762 0.000) 3.762 6.169 ( 0.000 -2.469 0.000) 2.469 6.260 ( 0.000 0.402 0.000) 0.402 6.418 ( -0.000 4.768 0.000) 4.768 6.466 ( 0.000 4.378 0.000) 4.378 6.482 ( 0.000 17.927 0.000) 17.927 6.513 ( -0.000 0.304 0.000) 0.304 6.683 ( 0.000 -3.679 0.000) 3.679 6.798 ( 0.000 0.996 0.000) 0.996 7.230 ( 0.000 -6.672 0.000) 6.672 7.539 ( 0.000 -23.128 0.000) 23.128 7.609 ( 0.000 -18.853 0.000) 18.853 7.613 ( 0.000 -13.535 0.000) 13.535 7.757 ( 0.000 -8.944 0.000) 8.944 7.901 ( 0.000 -5.358 0.000) 5.358 8.103 ( 0.000 1.615 0.000) 1.615 8.261 ( 0.000 -16.361 0.000) 16.361 8.308 ( 0.000 -14.248 0.000) 14.248 8.511 ( -0.000 10.690 0.000) 10.690 8.513 ( 0.000 3.459 0.000) 3.459 8.655 ( 0.000 6.070 0.000) 6.070 9.121 ( 0.000 -2.163 0.000) 2.163 9.274 ( 0.000 -1.584 0.000) 1.584 9.749 ( 0.000 -3.459 0.000) 3.459 9.963 ( -0.000 6.047 0.000) 6.047 10.317 ( -0.000 0.622 0.000) 0.622 10.414 ( 0.000 15.875 0.000) 15.875 10.775 ( 0.000 -2.491 0.000) 2.491 11.207 ( 0.000 17.456 0.000) 17.456 11.447 ( 0.000 -6.825 0.000) 6.825 11.767 ( 0.000 -3.922 0.000) 3.922 12.219 ( 0.000 -6.576 0.000) 6.576 12.337 ( -0.000 1.271 0.000) 1.271 12.415 ( 0.000 -2.558 0.000) 2.558 12.556 ( -0.000 1.930 0.000) 1.930 13.302 ( 0.000 0.566 0.000) 0.566 13.394 ( 0.000 0.948 0.000) 0.948 13.629 ( 0.000 0.832 0.000) 0.832 13.957 ( -0.000 4.782 0.000) 4.782 14.025 ( 0.000 -1.913 0.000) 1.913 22.351 ( -0.000 1.280 0.000) 1.280 22.382 ( 0.000 0.410 0.000) 0.410 22.881 ( 0.000 0.865 0.000) 0.865 23.149 ( 0.000 0.847 0.000) 0.847 23.222 ( 0.000 -4.824 0.000) 4.824 23.306 ( -0.000 -0.386 0.000) 0.386 23.556 ( 0.000 6.233 0.000) 6.233 23.589 ( 0.000 3.576 0.000) 3.576 23.660 ( -0.000 -2.325 0.000) 2.325 23.973 ( -0.000 3.956 0.000) 3.956 24.080 ( -0.000 1.176 0.000) 1.176 24.303 ( -0.000 3.311 0.000) 3.311 24.383 ( 0.000 -1.992 0.000) 1.992 24.645 ( -0.000 3.672 0.000) 3.672 24.986 ( 0.000 -1.169 0.000) 1.169 25.687 ( 0.000 -5.486 0.000) 5.486 ======================= Grid point 18 (11/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 0.000 30.367 0.000) 30.367 1.352 ( 0.000 31.905 0.000) 31.905 2.179 ( 0.000 20.407 0.000) 20.407 2.404 ( 0.000 25.048 0.000) 25.048 2.499 ( 0.000 13.337 0.000) 13.337 2.666 ( 0.000 35.457 0.000) 35.457 2.677 ( 0.000 -8.942 0.000) 8.942 3.134 ( 0.000 -0.467 0.000) 0.467 3.145 ( 0.000 16.675 0.000) 16.675 3.165 ( 0.000 -4.138 0.000) 4.138 3.397 ( 0.000 0.659 0.000) 0.659 3.432 ( 0.000 -6.484 0.000) 6.484 3.501 ( 0.000 -4.435 0.000) 4.435 3.526 ( 0.000 2.984 0.000) 2.984 3.551 ( 0.000 -14.383 0.000) 14.383 3.685 ( 0.000 -0.293 0.000) 0.293 3.791 ( 0.000 -1.031 0.000) 1.031 3.884 ( 0.000 -2.720 0.000) 2.720 4.121 ( 0.000 1.777 0.000) 1.777 4.280 ( 0.000 -3.206 0.000) 3.206 4.385 ( 0.000 -5.776 0.000) 5.776 4.442 ( 0.000 1.841 0.000) 1.841 4.480 ( 0.000 -2.164 0.000) 2.164 4.566 ( 0.000 1.156 0.000) 1.156 4.762 ( 0.000 9.194 0.000) 9.194 4.820 ( 0.000 8.554 0.000) 8.554 4.832 ( 0.000 2.003 0.000) 2.003 5.058 ( 0.000 6.580 0.000) 6.580 5.096 ( 0.000 5.355 0.000) 5.355 5.136 ( 0.000 -0.930 0.000) 0.930 5.269 ( 0.000 2.041 0.000) 2.041 5.354 ( 0.000 14.725 0.000) 14.725 5.422 ( 0.000 12.019 0.000) 12.019 5.538 ( 0.000 3.708 0.000) 3.708 5.552 ( 0.000 -8.879 0.000) 8.879 5.836 ( 0.000 2.424 0.000) 2.424 5.851 ( 0.000 0.204 0.000) 0.204 5.929 ( 0.000 3.672 0.000) 3.672 5.940 ( 0.000 -6.378 0.000) 6.378 6.016 ( 0.000 5.118 0.000) 5.118 6.088 ( 0.000 -16.849 0.000) 16.849 6.351 ( 0.000 6.002 0.000) 6.002 6.369 ( 0.000 -4.423 0.000) 4.423 6.383 ( 0.000 10.494 0.000) 10.494 6.442 ( 0.000 -1.590 0.000) 1.590 6.487 ( 0.000 8.814 0.000) 8.814 6.671 ( 0.000 -12.187 0.000) 12.187 6.784 ( 0.000 -3.523 0.000) 3.523 7.068 ( 0.000 -11.811 0.000) 11.811 7.085 ( 0.000 0.176 0.000) 0.176 7.138 ( 0.000 2.283 0.000) 2.283 7.309 ( 0.000 -23.907 0.000) 23.907 7.326 ( 0.000 12.000 0.000) 12.000 7.476 ( 0.000 -1.975 0.000) 1.975 7.597 ( 0.000 -26.735 0.000) 26.735 7.621 ( 0.000 -18.552 0.000) 18.552 7.669 ( 0.000 -11.035 0.000) 11.035 7.740 ( 0.000 -11.871 0.000) 11.871 7.889 ( 0.000 -2.063 0.000) 2.063 8.043 ( 0.000 -16.381 0.000) 16.381 8.890 ( 0.000 8.065 0.000) 8.065 9.076 ( 0.000 8.914 0.000) 8.914 9.526 ( 0.000 -8.230 0.000) 8.230 9.904 ( 0.000 -13.962 0.000) 13.962 10.401 ( 0.000 17.607 0.000) 17.607 10.820 ( 0.000 1.597 0.000) 1.597 11.182 ( 0.000 15.116 0.000) 15.116 11.495 ( 0.000 14.672 0.000) 14.672 11.574 ( 0.000 7.019 0.000) 7.019 11.884 ( 0.000 -7.318 0.000) 7.318 12.007 ( 0.000 -4.608 0.000) 4.608 12.125 ( 0.000 -1.303 0.000) 1.303 12.135 ( 0.000 1.694 0.000) 1.694 12.448 ( 0.000 3.546 0.000) 3.546 12.597 ( 0.000 -2.456 0.000) 2.456 12.963 ( 0.000 -5.821 0.000) 5.821 13.183 ( 0.000 4.106 0.000) 4.106 13.411 ( 0.000 -5.920 0.000) 5.920 13.809 ( 0.000 7.734 0.000) 7.734 14.099 ( 0.000 -2.332 0.000) 2.332 22.305 ( 0.000 4.747 0.000) 4.747 22.443 ( 0.000 -0.350 0.000) 0.350 23.085 ( 0.000 -0.844 0.000) 0.844 23.093 ( 0.000 -1.904 0.000) 1.904 23.498 ( 0.000 3.694 0.000) 3.694 23.584 ( 0.000 -0.764 0.000) 0.764 23.632 ( 0.000 3.389 0.000) 3.389 23.947 ( 0.000 13.445 0.000) 13.445 24.152 ( 0.000 -8.245 0.000) 8.245 24.153 ( 0.000 4.341 0.000) 4.341 24.217 ( 0.000 5.249 0.000) 5.249 24.427 ( 0.000 -0.007 0.000) 0.007 24.500 ( 0.000 -4.447 0.000) 4.447 24.583 ( 0.000 -5.157 0.000) 5.157 24.719 ( 0.000 6.591 0.000) 6.591 25.133 ( 0.000 -6.201 0.000) 6.201 ======================= Grid point 19 (12/60) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 11.736 28.199 0.000) 30.543 1.560 ( 17.320 27.369 0.000) 32.389 2.245 ( 5.744 21.696 0.000) 22.443 2.417 ( -0.290 18.988 0.000) 18.991 2.668 ( 13.142 7.526 0.000) 15.144 2.746 ( 7.872 -3.320 0.000) 8.544 2.747 ( 10.291 34.533 0.000) 36.034 3.028 ( -5.540 -2.968 0.000) 6.284 3.149 ( -5.318 -0.282 0.000) 5.326 3.226 ( 6.483 15.623 0.000) 16.915 3.405 ( -6.703 10.222 0.000) 12.224 3.437 ( 0.488 -6.696 0.000) 6.714 3.482 ( 6.366 -5.722 0.000) 8.560 3.530 ( 3.439 -3.063 0.000) 4.605 3.638 ( 7.397 -8.931 0.000) 11.597 3.745 ( 3.065 -6.815 0.000) 7.472 3.830 ( -1.139 1.719 0.000) 2.061 3.896 ( 3.927 -7.416 0.000) 8.392 4.046 ( -7.814 0.297 0.000) 7.820 4.232 ( -5.271 -1.740 0.000) 5.551 4.275 ( 0.897 -0.918 0.000) 1.283 4.480 ( 0.847 -1.712 0.000) 1.910 4.490 ( 0.629 1.100 0.000) 1.267 4.597 ( 3.548 0.431 0.000) 3.574 4.861 ( 2.705 1.820 0.000) 3.260 4.910 ( 6.891 8.948 0.000) 11.294 4.937 ( 9.198 6.298 0.000) 11.147 5.009 ( -4.478 6.455 0.000) 7.856 5.097 ( 0.217 4.372 0.000) 4.377 5.130 ( 2.944 -0.145 0.000) 2.947 5.190 ( -6.073 4.009 0.000) 7.277 5.296 ( -2.328 13.721 0.000) 13.917 5.467 ( 4.049 11.850 0.000) 12.523 5.510 ( -1.871 2.642 0.000) 3.238 5.642 ( 5.171 -10.063 0.000) 11.314 5.805 ( -2.522 1.528 0.000) 2.948 5.885 ( 1.205 -2.283 0.000) 2.581 5.904 ( -3.658 -4.445 0.000) 5.757 5.983 ( 3.929 2.045 0.000) 4.429 6.039 ( 2.062 5.367 0.000) 5.749 6.112 ( 1.634 -15.368 0.000) 15.455 6.254 ( -7.268 0.257 0.000) 7.272 6.288 ( -2.579 5.837 0.000) 6.381 6.429 ( -0.113 5.705 0.000) 5.706 6.495 ( 6.696 3.528 0.000) 7.569 6.558 ( 4.011 2.821 0.000) 4.903 6.633 ( -4.285 -10.303 0.000) 11.159 6.691 ( -7.841 -2.339 0.000) 8.183 6.884 ( -9.553 2.608 0.000) 9.903 6.899 ( -3.489 3.466 0.000) 4.918 7.246 ( 2.001 -14.671 0.000) 14.807 7.393 ( -1.239 -13.433 0.000) 13.490 7.465 ( 5.480 3.776 0.000) 6.655 7.514 ( 10.251 -3.602 0.000) 10.866 7.592 ( 0.441 -22.585 0.000) 22.590 7.653 ( -0.399 -10.274 0.000) 10.282 7.680 ( 3.967 -23.215 0.000) 23.552 7.835 ( 4.177 -15.435 0.000) 15.990 8.006 ( 11.959 -3.139 0.000) 12.364 8.261 ( 18.802 -19.891 0.000) 27.371 8.864 ( -2.502 8.013 0.000) 8.394 9.053 ( -2.153 9.033 0.000) 9.287 9.484 ( -4.068 -7.793 0.000) 8.791 9.868 ( -3.476 -13.156 0.000) 13.607 10.380 ( -2.127 17.055 0.000) 17.187 10.805 ( -1.364 1.030 0.000) 1.709 11.080 ( -8.715 15.576 0.000) 17.848 11.276 ( -19.756 14.768 0.000) 24.665 11.521 ( -5.559 4.288 0.000) 7.020 11.818 ( -5.078 -8.188 0.000) 9.635 11.880 ( -11.200 13.262 0.000) 17.359 12.043 ( 2.476 -3.736 0.000) 4.482 12.187 ( 4.204 1.322 0.000) 4.407 12.472 ( -4.151 -7.006 0.000) 8.144 12.732 ( 8.450 0.940 0.000) 8.502 13.070 ( 8.924 -6.119 0.000) 10.820 13.254 ( 6.275 2.664 0.000) 6.817 13.406 ( -0.287 -4.435 0.000) 4.444 13.830 ( 2.386 6.955 0.000) 7.353 14.088 ( -1.138 -2.412 0.000) 2.667 22.313 ( 0.776 4.418 0.000) 4.486 22.440 ( -0.316 -0.271 0.000) 0.416 23.055 ( -2.793 -0.799 0.000) 2.905 23.098 ( 0.433 -2.029 0.000) 2.075 23.465 ( -10.484 4.339 0.000) 11.346 23.497 ( -1.394 3.864 0.000) 4.108 23.597 ( -1.814 1.913 0.000) 2.636 23.875 ( -5.279 10.815 0.000) 12.035 24.010 ( -8.453 -2.277 0.000) 8.754 24.179 ( -3.470 5.229 0.000) 6.275 24.198 ( 1.663 5.679 0.000) 5.918 24.343 ( -2.850 -1.130 0.000) 3.066 24.512 ( -4.158 -4.849 0.000) 6.388 24.629 ( 8.147 -2.606 0.000) 8.553 24.810 ( 2.423 2.608 0.000) 3.560 25.236 ( 8.812 -8.509 0.000) 12.250 ======================= Grid point 20 (13/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 17.395 24.049 0.000) 29.680 1.915 ( 16.930 21.271 0.000) 27.186 2.340 ( 1.340 22.310 0.000) 22.350 2.404 ( 1.322 17.467 0.000) 17.517 2.818 ( 3.046 -1.397 0.000) 3.351 2.909 ( -6.404 8.432 0.000) 10.588 3.004 ( 11.176 4.952 0.000) 12.224 3.015 ( 4.100 2.014 0.000) 4.568 3.073 ( 6.554 6.098 0.000) 8.952 3.196 ( -3.756 11.382 0.000) 11.986 3.449 ( 1.996 -2.367 0.000) 3.096 3.525 ( 13.236 13.892 0.000) 19.188 3.552 ( 0.075 -8.445 0.000) 8.446 3.587 ( -1.924 -5.044 0.000) 5.399 3.712 ( -2.089 -4.063 0.000) 4.569 3.785 ( 4.642 -8.880 0.000) 10.020 3.814 ( 0.271 2.873 0.000) 2.886 3.958 ( 2.436 -1.950 0.000) 3.120 3.983 ( 4.950 -5.201 0.000) 7.180 4.194 ( 3.179 1.876 0.000) 3.691 4.372 ( 2.977 -2.152 0.000) 3.674 4.492 ( -1.187 6.184 0.000) 6.297 4.513 ( 5.580 0.158 0.000) 5.582 4.701 ( 5.979 0.516 0.000) 6.001 4.860 ( -6.463 9.462 0.000) 11.459 4.894 ( -1.522 2.564 0.000) 2.981 4.954 ( 2.582 4.287 0.000) 5.004 5.033 ( -6.895 5.471 0.000) 8.802 5.118 ( 2.254 3.709 0.000) 4.340 5.172 ( 11.281 6.152 0.000) 12.850 5.324 ( 5.284 8.872 0.000) 10.326 5.326 ( 9.842 1.569 0.000) 9.967 5.467 ( -2.163 1.808 0.000) 2.819 5.560 ( 4.870 8.406 0.000) 9.715 5.705 ( 0.011 -13.735 0.000) 13.735 5.740 ( -3.769 -0.508 0.000) 3.803 5.808 ( -4.531 -4.205 0.000) 6.182 5.863 ( -2.564 -2.496 0.000) 3.578 6.034 ( -7.934 1.591 0.000) 8.092 6.061 ( 1.315 -2.712 0.000) 3.014 6.085 ( 4.575 4.612 0.000) 6.497 6.215 ( 2.091 -13.541 0.000) 13.701 6.257 ( -1.392 11.522 0.000) 11.606 6.428 ( -0.170 3.552 0.000) 3.556 6.516 ( -4.310 2.178 0.000) 4.829 6.575 ( -2.946 -3.645 0.000) 4.687 6.614 ( 1.648 0.442 0.000) 1.707 6.657 ( 7.333 0.720 0.000) 7.368 6.786 ( -0.562 11.136 0.000) 11.150 6.905 ( 2.477 -3.659 0.000) 4.418 7.277 ( 1.069 -13.670 0.000) 13.712 7.377 ( -0.151 -14.778 0.000) 14.779 7.468 ( -4.363 -7.178 0.000) 8.400 7.618 ( -1.993 0.930 0.000) 2.200 7.650 ( 5.053 -9.055 0.000) 10.369 7.713 ( 7.867 -16.224 0.000) 18.030 7.754 ( 3.779 -22.637 0.000) 22.950 7.915 ( 4.391 -14.578 0.000) 15.225 8.285 ( 13.501 -7.099 0.000) 15.253 8.586 ( 10.587 -22.258 0.000) 24.648 8.798 ( -3.704 7.668 0.000) 8.515 9.005 ( -1.999 7.886 0.000) 8.135 9.376 ( -6.271 -6.804 0.000) 9.254 9.775 ( -5.383 -11.272 0.000) 12.491 10.314 ( -4.375 15.695 0.000) 16.293 10.770 ( -2.007 -0.606 0.000) 2.096 10.862 ( -18.736 17.056 0.000) 25.337 10.904 ( -7.673 16.974 0.000) 18.627 11.391 ( -6.238 -1.146 0.000) 6.342 11.722 ( -4.135 -8.572 0.000) 9.517 11.724 ( -6.062 16.336 0.000) 17.425 12.079 ( 1.069 -3.714 0.000) 3.865 12.268 ( 3.429 -0.220 0.000) 3.436 12.388 ( -3.577 -5.732 0.000) 6.757 12.784 ( -2.088 3.232 0.000) 3.848 13.243 ( 7.210 -5.051 0.000) 8.803 13.348 ( 0.947 -0.337 0.000) 1.005 13.452 ( 6.255 -0.327 0.000) 6.263 13.903 ( 4.413 4.700 0.000) 6.447 14.058 ( -1.701 -1.996 0.000) 2.622 22.333 ( 1.199 3.457 0.000) 3.659 22.430 ( -0.742 -0.093 0.000) 0.748 22.988 ( -3.515 0.347 0.000) 3.532 23.108 ( 0.555 -3.340 0.000) 3.385 23.258 ( -7.828 7.306 0.000) 10.708 23.451 ( -3.943 0.351 0.000) 3.958 23.577 ( 0.063 2.193 0.000) 2.193 23.778 ( -4.048 8.881 0.000) 9.760 23.865 ( -6.874 -2.279 0.000) 7.242 24.110 ( -2.841 5.417 0.000) 6.117 24.161 ( -3.745 -0.159 0.000) 3.748 24.362 ( 2.913 5.787 0.000) 6.478 24.426 ( -4.320 -4.669 0.000) 6.361 24.785 ( 7.059 -2.939 0.000) 7.647 24.811 ( -1.157 5.762 0.000) 5.877 25.401 ( 6.732 -9.989 0.000) 12.046 ======================= Grid point 21 (14/60) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 16.980 20.223 0.000) 26.406 2.221 ( 13.182 14.635 0.000) 19.696 2.324 ( -1.077 20.358 0.000) 20.387 2.453 ( 2.200 18.435 0.000) 18.566 2.743 ( -9.404 8.576 0.000) 12.727 2.810 ( -2.968 9.750 0.000) 10.192 2.940 ( -5.700 -3.167 0.000) 6.520 3.112 ( 3.642 0.205 0.000) 3.648 3.198 ( 1.708 -1.851 0.000) 2.519 3.286 ( 7.016 8.150 0.000) 10.754 3.388 ( -9.943 -2.821 0.000) 10.335 3.447 ( -3.927 -3.538 0.000) 5.286 3.557 ( 0.334 -4.266 0.000) 4.279 3.710 ( -3.281 -1.433 0.000) 3.580 3.751 ( 8.096 -7.008 0.000) 10.708 3.906 ( 11.728 8.602 0.000) 14.544 3.947 ( 8.135 -10.184 0.000) 13.035 4.035 ( 5.039 -2.136 0.000) 5.473 4.082 ( 3.668 1.563 0.000) 3.988 4.284 ( -2.153 -8.861 0.000) 9.119 4.417 ( 9.852 14.692 0.000) 17.690 4.423 ( -4.870 7.069 0.000) 8.584 4.636 ( 0.591 10.883 0.000) 10.899 4.754 ( -1.824 13.454 0.000) 13.578 4.797 ( 3.513 1.368 0.000) 3.770 4.902 ( 1.897 2.061 0.000) 2.801 4.928 ( -2.977 3.196 0.000) 4.368 5.032 ( 4.035 3.701 0.000) 5.475 5.177 ( 2.812 6.275 0.000) 6.876 5.337 ( 4.193 5.692 0.000) 7.069 5.432 ( 0.272 0.773 0.000) 0.819 5.459 ( 4.659 -0.106 0.000) 4.660 5.500 ( 9.367 -0.400 0.000) 9.375 5.595 ( -2.568 4.548 0.000) 5.223 5.625 ( -5.098 -4.769 0.000) 6.981 5.711 ( 1.643 -2.221 0.000) 2.763 5.772 ( -0.812 -13.919 0.000) 13.943 5.808 ( -3.218 -5.134 0.000) 6.059 5.895 ( -5.693 4.323 0.000) 7.148 6.085 ( 1.386 -3.795 0.000) 4.040 6.108 ( -1.906 0.356 0.000) 1.939 6.235 ( -0.352 -7.190 0.000) 7.199 6.300 ( 6.473 16.566 0.000) 17.786 6.425 ( 0.033 -5.193 0.000) 5.193 6.485 ( -0.192 3.111 0.000) 3.117 6.555 ( 0.591 3.590 0.000) 3.638 6.638 ( 0.866 1.386 0.000) 1.634 6.769 ( 3.537 -0.377 0.000) 3.557 6.828 ( 4.092 14.751 0.000) 15.308 6.968 ( 3.258 -8.474 0.000) 9.079 7.273 ( -1.943 -10.229 0.000) 10.412 7.335 ( -8.004 -12.047 0.000) 14.464 7.361 ( -1.384 -12.348 0.000) 12.425 7.574 ( -1.423 -5.409 0.000) 5.593 7.755 ( 4.623 -3.786 0.000) 5.976 7.826 ( 3.022 -21.193 0.000) 21.408 7.852 ( 5.424 -19.808 0.000) 20.537 8.005 ( 4.316 -8.361 0.000) 9.409 8.489 ( 6.467 -7.327 0.000) 9.773 8.655 ( -1.929 -12.941 0.000) 13.084 8.734 ( -2.341 6.278 0.000) 6.700 8.994 ( 0.516 1.346 0.000) 1.441 9.258 ( -4.918 -5.846 0.000) 7.639 9.674 ( -4.187 -9.308 0.000) 10.206 10.224 ( -3.948 14.514 0.000) 15.041 10.583 ( -9.042 15.976 0.000) 18.357 10.731 ( -1.665 -2.665 0.000) 3.142 10.799 ( -2.912 18.157 0.000) 18.389 11.301 ( -2.642 -6.521 0.000) 7.036 11.618 ( -4.303 16.693 0.000) 17.239 11.661 ( -1.990 -8.559 0.000) 8.788 12.091 ( 0.247 -4.132 0.000) 4.139 12.314 ( 1.254 -2.334 0.000) 2.649 12.337 ( -1.570 -6.150 0.000) 6.347 12.711 ( -3.895 7.413 0.000) 8.374 13.345 ( 3.123 -4.245 0.000) 5.270 13.346 ( -0.322 2.339 0.000) 2.361 13.575 ( 4.865 -1.061 0.000) 4.980 13.977 ( 2.209 1.553 0.000) 2.700 14.033 ( -0.256 0.351 0.000) 0.434 22.358 ( 1.257 2.131 0.000) 2.474 22.411 ( -1.120 0.171 0.000) 1.133 22.929 ( -2.096 1.445 0.000) 2.546 23.118 ( 0.332 -4.500 0.000) 4.512 23.171 ( -1.310 3.892 0.000) 4.106 23.353 ( -5.184 -1.636 0.000) 5.436 23.594 ( 1.523 1.757 0.000) 2.325 23.718 ( -1.956 7.930 0.000) 8.168 23.736 ( -5.676 -0.458 0.000) 5.694 24.072 ( -1.050 4.878 0.000) 4.990 24.095 ( -2.507 -2.091 0.000) 3.265 24.353 ( -2.744 -3.952 0.000) 4.811 24.413 ( 1.850 8.375 0.000) 8.577 24.787 ( -0.950 8.577 0.000) 8.629 24.897 ( 4.003 -3.594 0.000) 5.380 25.498 ( 3.101 -10.073 0.000) 10.539 ======================= Grid point 22 (15/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 0.000 18.159 0.000) 18.159 2.307 ( 0.000 19.129 0.000) 19.129 2.379 ( 0.000 19.275 0.000) 19.275 2.485 ( 0.000 8.707 0.000) 8.707 2.583 ( 0.000 12.071 0.000) 12.071 2.777 ( -0.000 7.064 0.000) 7.064 2.865 ( 0.000 4.027 0.000) 4.027 3.160 ( -0.000 3.526 0.000) 3.526 3.227 ( -0.000 0.747 0.000) 0.747 3.244 ( 0.000 -5.943 0.000) 5.943 3.311 ( 0.000 -3.148 0.000) 3.148 3.486 ( -0.000 -3.203 0.000) 3.203 3.552 ( 0.000 -7.382 0.000) 7.382 3.620 ( 0.000 7.343 0.000) 7.343 3.859 ( 0.000 -8.457 0.000) 8.457 4.025 ( -0.000 -14.146 0.000) 14.146 4.055 ( -0.000 4.077 0.000) 4.077 4.106 ( 0.000 3.887 0.000) 3.887 4.135 ( -0.000 -7.039 0.000) 7.039 4.212 ( 0.000 -4.934 0.000) 4.934 4.361 ( -0.000 6.011 0.000) 6.011 4.576 ( -0.000 7.654 0.000) 7.654 4.641 ( 0.000 30.178 0.000) 30.178 4.686 ( 0.000 13.283 0.000) 13.283 4.836 ( 0.000 2.071 0.000) 2.071 4.921 ( 0.000 2.971 0.000) 2.971 4.924 ( 0.000 1.122 0.000) 1.122 5.083 ( -0.000 4.545 0.000) 4.545 5.206 ( 0.000 7.611 0.000) 7.611 5.364 ( 0.000 2.499 0.000) 2.499 5.445 ( 0.000 -0.047 0.000) 0.047 5.526 ( 0.000 0.111 0.000) 0.111 5.534 ( 0.000 -5.806 0.000) 5.806 5.545 ( -0.000 2.566 0.000) 2.566 5.665 ( 0.000 0.485 0.000) 0.485 5.733 ( 0.000 -2.650 0.000) 2.650 5.745 ( 0.000 -10.106 0.000) 10.106 5.757 ( -0.000 -3.257 0.000) 3.257 5.825 ( 0.000 -0.845 0.000) 0.845 6.091 ( 0.000 -1.561 0.000) 1.561 6.105 ( 0.000 -3.595 0.000) 3.595 6.224 ( 0.000 -4.620 0.000) 4.620 6.393 ( -0.000 20.701 0.000) 20.701 6.427 ( 0.000 -9.416 0.000) 9.416 6.478 ( 0.000 -2.556 0.000) 2.556 6.569 ( 0.000 7.524 0.000) 7.524 6.646 ( 0.000 2.207 0.000) 2.207 6.802 ( 0.000 -1.554 0.000) 1.554 6.895 ( 0.000 19.756 0.000) 19.756 7.007 ( 0.000 -10.503 0.000) 10.503 7.225 ( 0.000 -17.341 0.000) 17.341 7.234 ( 0.000 -6.274 0.000) 6.274 7.346 ( -0.000 -11.426 0.000) 11.426 7.563 ( 0.000 -9.410 0.000) 9.410 7.806 ( 0.000 -1.858 0.000) 1.858 7.859 ( 0.000 -21.284 0.000) 21.284 7.908 ( 0.000 -21.969 0.000) 21.969 8.059 ( 0.000 -5.168 0.000) 5.168 8.548 ( -0.000 -5.503 0.000) 5.503 8.614 ( -0.000 -8.474 0.000) 8.474 8.712 ( 0.000 4.310 0.000) 4.310 9.002 ( 0.000 -0.937 0.000) 0.937 9.205 ( 0.000 -5.420 0.000) 5.420 9.629 ( 0.000 -8.404 0.000) 8.404 10.182 ( -0.000 14.061 0.000) 14.061 10.495 ( -0.000 14.702 0.000) 14.702 10.714 ( 0.000 -3.530 0.000) 3.530 10.773 ( 0.000 18.393 0.000) 18.393 11.278 ( 0.000 -9.412 0.000) 9.412 11.571 ( 0.000 17.401 0.000) 17.401 11.641 ( 0.000 -8.507 0.000) 8.507 12.093 ( 0.000 -4.394 0.000) 4.394 12.322 ( 0.000 -6.786 0.000) 6.786 12.325 ( -0.000 -3.230 0.000) 3.230 12.667 ( -0.000 9.385 0.000) 9.385 13.343 ( -0.000 3.752 0.000) 3.752 13.374 ( 0.000 -4.161 0.000) 4.161 13.626 ( 0.000 -1.538 0.000) 1.538 13.990 ( -0.000 -0.733 0.000) 0.733 14.041 ( 0.000 2.614 0.000) 2.614 22.379 ( -0.000 1.271 0.000) 1.271 22.392 ( 0.000 0.507 0.000) 0.507 22.908 ( 0.000 1.883 0.000) 1.883 23.121 ( 0.000 -4.911 0.000) 4.911 23.172 ( 0.000 1.414 0.000) 1.414 23.286 ( -0.000 -1.566 0.000) 1.566 23.629 ( 0.000 -0.380 0.000) 0.380 23.659 ( -0.000 2.444 0.000) 2.444 23.699 ( 0.000 7.631 0.000) 7.631 24.062 ( 0.000 4.588 0.000) 4.588 24.069 ( -0.000 -2.510 0.000) 2.510 24.324 ( -0.000 -3.651 0.000) 3.651 24.431 ( -0.000 9.039 0.000) 9.039 24.777 ( 0.000 9.545 0.000) 9.545 24.938 ( 0.000 -3.884 0.000) 3.884 25.528 ( 0.000 -10.060 0.000) 10.060 ======================= Grid point 27 (16/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 0.000 26.917 0.000) 26.917 1.948 ( 0.000 25.919 0.000) 25.919 2.315 ( 0.000 -7.076 0.000) 7.076 2.348 ( 0.000 -20.045 0.000) 20.045 2.808 ( 0.000 15.839 0.000) 15.839 2.831 ( 0.000 15.190 0.000) 15.190 3.031 ( 0.000 6.444 0.000) 6.444 3.036 ( 0.000 -7.834 0.000) 7.834 3.100 ( 0.000 -10.757 0.000) 10.757 3.230 ( 0.000 -11.644 0.000) 11.644 3.334 ( 0.000 -2.527 0.000) 2.527 3.388 ( 0.000 -6.463 0.000) 6.463 3.557 ( 0.000 25.998 0.000) 25.998 3.602 ( 0.000 4.618 0.000) 4.618 3.618 ( 0.000 9.774 0.000) 9.774 3.730 ( 0.000 -3.866 0.000) 3.866 3.747 ( 0.000 3.083 0.000) 3.083 3.797 ( 0.000 -5.580 0.000) 5.580 4.164 ( 0.000 4.236 0.000) 4.236 4.244 ( 0.000 -0.703 0.000) 0.703 4.277 ( 0.000 -3.450 0.000) 3.450 4.375 ( 0.000 -9.984 0.000) 9.984 4.512 ( 0.000 4.134 0.000) 4.134 4.574 ( 0.000 -1.114 0.000) 1.114 4.944 ( 0.000 6.344 0.000) 6.344 4.951 ( 0.000 9.025 0.000) 9.025 4.955 ( 0.000 3.916 0.000) 3.916 5.112 ( 0.000 0.870 0.000) 0.870 5.122 ( 0.000 -4.946 0.000) 4.946 5.206 ( 0.000 -5.693 0.000) 5.693 5.229 ( 0.000 9.201 0.000) 9.201 5.385 ( 0.000 -6.739 0.000) 6.739 5.602 ( 0.000 7.334 0.000) 7.334 5.675 ( 0.000 11.067 0.000) 11.067 5.695 ( 0.000 8.154 0.000) 8.154 5.755 ( 0.000 -2.308 0.000) 2.308 5.756 ( 0.000 -9.505 0.000) 9.505 5.869 ( 0.000 -7.437 0.000) 7.437 5.919 ( 0.000 6.869 0.000) 6.869 6.003 ( 0.000 -0.368 0.000) 0.368 6.150 ( 0.000 8.061 0.000) 8.061 6.345 ( 0.000 5.876 0.000) 5.876 6.369 ( 0.000 -13.875 0.000) 13.875 6.419 ( 0.000 0.896 0.000) 0.896 6.455 ( 0.000 1.499 0.000) 1.499 6.673 ( 0.000 10.659 0.000) 10.659 6.714 ( 0.000 3.816 0.000) 3.816 6.731 ( 0.000 -16.566 0.000) 16.566 6.794 ( 0.000 2.323 0.000) 2.323 6.858 ( 0.000 -8.114 0.000) 8.114 7.082 ( 0.000 2.326 0.000) 2.326 7.136 ( 0.000 -13.817 0.000) 13.817 7.212 ( 0.000 -17.774 0.000) 17.774 7.213 ( 0.000 1.443 0.000) 1.443 7.428 ( 0.000 -4.433 0.000) 4.433 7.452 ( 0.000 -13.720 0.000) 13.720 7.581 ( 0.000 2.908 0.000) 2.908 7.586 ( 0.000 12.619 0.000) 12.619 7.740 ( 0.000 -12.050 0.000) 12.050 7.800 ( 0.000 -7.812 0.000) 7.812 9.089 ( 0.000 11.206 0.000) 11.206 9.307 ( 0.000 13.474 0.000) 13.474 9.323 ( 0.000 -11.358 0.000) 11.358 9.602 ( 0.000 -15.244 0.000) 15.244 10.706 ( 0.000 10.986 0.000) 10.986 10.827 ( 0.000 -1.753 0.000) 1.753 11.465 ( 0.000 12.402 0.000) 12.402 11.695 ( 0.000 -10.669 0.000) 10.669 11.698 ( 0.000 4.559 0.000) 4.559 11.711 ( 0.000 4.895 0.000) 4.895 12.000 ( 0.000 4.064 0.000) 4.064 12.110 ( 0.000 -4.542 0.000) 4.542 12.156 ( 0.000 5.687 0.000) 5.687 12.334 ( 0.000 -9.887 0.000) 9.887 12.697 ( 0.000 7.687 0.000) 7.687 12.842 ( 0.000 -6.454 0.000) 6.454 13.249 ( 0.000 2.672 0.000) 2.672 13.310 ( 0.000 -3.817 0.000) 3.817 13.945 ( 0.000 5.671 0.000) 5.671 14.039 ( 0.000 -3.709 0.000) 3.709 22.385 ( 0.000 3.015 0.000) 3.015 22.428 ( 0.000 -1.329 0.000) 1.329 23.068 ( 0.000 -0.495 0.000) 0.495 23.070 ( 0.000 -0.540 0.000) 0.540 23.545 ( 0.000 1.290 0.000) 1.290 23.566 ( 0.000 -0.950 0.000) 0.950 23.762 ( 0.000 8.878 0.000) 8.878 23.961 ( 0.000 -10.201 0.000) 10.201 24.200 ( 0.000 10.599 0.000) 10.599 24.257 ( 0.000 5.307 0.000) 5.307 24.337 ( 0.000 6.361 0.000) 6.361 24.381 ( 0.000 -4.537 0.000) 4.537 24.396 ( 0.000 -5.546 0.000) 5.546 24.466 ( 0.000 -6.240 0.000) 6.240 24.860 ( 0.000 7.105 0.000) 7.105 25.001 ( 0.000 -6.803 0.000) 6.803 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 9.152 26.011 0.000) 27.574 2.091 ( 12.352 23.876 0.000) 26.882 2.429 ( 7.639 -19.403 0.000) 20.853 2.430 ( 10.377 -5.547 0.000) 11.767 2.760 ( -4.117 13.297 0.000) 13.920 2.926 ( -6.096 -4.175 0.000) 7.388 2.977 ( 12.346 13.708 0.000) 18.448 3.071 ( 1.214 4.396 0.000) 4.560 3.219 ( 9.382 -9.654 0.000) 13.462 3.243 ( -0.569 -8.902 0.000) 8.920 3.346 ( 1.969 3.912 0.000) 4.379 3.437 ( 4.849 -6.174 0.000) 7.851 3.514 ( -4.622 7.933 0.000) 9.181 3.659 ( 5.530 12.174 0.000) 13.371 3.665 ( 1.751 7.425 0.000) 7.629 3.716 ( 0.419 -7.254 0.000) 7.266 3.722 ( -2.529 3.211 0.000) 4.087 3.813 ( 0.929 -3.844 0.000) 3.955 4.063 ( -7.502 4.915 0.000) 8.969 4.211 ( -3.483 -1.494 0.000) 3.790 4.250 ( 3.189 -0.659 0.000) 3.256 4.358 ( -1.249 -10.714 0.000) 10.787 4.553 ( 3.902 4.473 0.000) 5.936 4.610 ( 3.767 -0.610 0.000) 3.816 4.974 ( 2.161 8.466 0.000) 8.738 5.052 ( 8.497 5.017 0.000) 9.867 5.094 ( 6.139 7.564 0.000) 9.742 5.107 ( 3.216 -0.900 0.000) 3.340 5.121 ( -0.186 -3.392 0.000) 3.398 5.181 ( -4.484 9.577 0.000) 10.575 5.217 ( 1.882 -3.132 0.000) 3.654 5.373 ( -1.122 -9.201 0.000) 9.269 5.593 ( -0.801 9.718 0.000) 9.751 5.635 ( -2.898 7.878 0.000) 8.394 5.688 ( -0.207 7.065 0.000) 7.068 5.753 ( -1.104 -2.330 0.000) 2.578 5.798 ( 2.125 -8.283 0.000) 8.551 5.826 ( -3.004 -9.968 0.000) 10.411 5.923 ( -0.183 5.132 0.000) 5.135 5.989 ( -0.677 -1.522 0.000) 1.666 6.161 ( 0.456 6.543 0.000) 6.559 6.310 ( -6.973 6.232 0.000) 9.352 6.351 ( -1.609 -12.049 0.000) 12.156 6.380 ( 3.846 7.955 0.000) 8.836 6.466 ( -1.475 -5.137 0.000) 5.344 6.682 ( -3.709 -6.312 0.000) 7.321 6.685 ( 1.120 11.320 0.000) 11.376 6.750 ( 1.743 8.805 0.000) 8.976 6.828 ( 4.241 -14.637 0.000) 15.239 6.869 ( 0.954 -4.065 0.000) 4.176 7.041 ( -2.205 12.809 0.000) 12.997 7.180 ( 3.285 -12.184 0.000) 12.619 7.222 ( -0.790 -0.968 0.000) 1.250 7.240 ( 3.016 -17.006 0.000) 17.272 7.343 ( -2.175 -8.717 0.000) 8.984 7.461 ( 0.927 -21.302 0.000) 21.322 7.651 ( 5.370 11.424 0.000) 12.623 7.697 ( 8.177 8.118 0.000) 11.522 7.875 ( 7.431 -9.532 0.000) 12.087 7.917 ( 13.056 -13.791 0.000) 18.991 9.061 ( -2.739 11.017 0.000) 11.353 9.286 ( -2.011 13.466 0.000) 13.615 9.289 ( -3.283 -11.000 0.000) 11.479 9.578 ( -2.363 -14.898 0.000) 15.084 10.677 ( -2.872 10.831 0.000) 11.205 10.802 ( -2.459 -2.185 0.000) 3.289 11.377 ( -7.333 13.325 0.000) 15.209 11.507 ( -16.784 7.436 0.000) 18.357 11.575 ( -11.337 0.323 0.000) 11.341 11.622 ( -5.816 -11.058 0.000) 12.494 12.039 ( 2.721 3.831 0.000) 4.699 12.104 ( -4.044 10.065 0.000) 10.847 12.150 ( 3.020 -4.981 0.000) 5.825 12.303 ( -2.832 -9.444 0.000) 9.859 12.810 ( 7.549 5.833 0.000) 9.540 12.940 ( 8.337 -6.644 0.000) 10.661 13.296 ( 4.037 1.660 0.000) 4.365 13.335 ( 2.646 -2.505 0.000) 3.644 13.950 ( 0.616 4.863 0.000) 4.902 14.031 ( -0.727 -3.303 0.000) 3.383 22.387 ( 0.224 2.800 0.000) 2.809 22.427 ( -0.117 -1.195 0.000) 1.200 23.048 ( -1.799 0.213 0.000) 1.811 23.064 ( -0.695 -1.300 0.000) 1.474 23.509 ( -4.487 1.285 0.000) 4.667 23.528 ( -3.458 -0.420 0.000) 3.484 23.713 ( -3.753 8.461 0.000) 9.256 23.891 ( -5.699 -8.370 0.000) 10.126 24.075 ( -7.031 8.675 0.000) 11.167 24.216 ( -6.655 -4.771 0.000) 8.189 24.293 ( -3.660 5.868 0.000) 6.916 24.405 ( 6.672 7.421 0.000) 9.979 24.409 ( -4.289 -5.458 0.000) 6.941 24.547 ( 7.894 -5.740 0.000) 9.760 24.915 ( 3.719 7.025 0.000) 7.948 25.070 ( 5.970 -8.043 0.000) 10.017 ======================= Grid point 29 (18/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 14.045 23.744 0.000) 27.587 2.340 ( 10.697 20.051 0.000) 22.726 2.623 ( 10.963 -16.674 0.000) 19.955 2.639 ( 5.569 -1.552 0.000) 5.782 2.707 ( 2.862 11.709 0.000) 12.054 2.822 ( -3.846 -5.296 0.000) 6.545 3.073 ( -1.746 6.591 0.000) 6.818 3.144 ( 0.660 8.467 0.000) 8.493 3.193 ( -3.324 -3.455 0.000) 4.794 3.334 ( 0.396 -9.749 0.000) 9.757 3.441 ( 5.942 2.294 0.000) 6.370 3.474 ( 1.220 13.474 0.000) 13.529 3.512 ( -0.895 -3.665 0.000) 3.773 3.599 ( -5.332 -2.349 0.000) 5.827 3.667 ( -2.986 -5.072 0.000) 5.886 3.687 ( -0.368 -1.857 0.000) 1.893 3.826 ( 9.194 -1.893 0.000) 9.387 3.864 ( 7.343 -2.690 0.000) 7.821 4.020 ( 0.596 7.822 0.000) 7.845 4.170 ( -1.990 -5.155 0.000) 5.525 4.369 ( 10.820 4.121 0.000) 11.578 4.483 ( 15.060 -4.520 0.000) 15.723 4.656 ( 5.942 6.804 0.000) 9.034 4.721 ( 6.924 0.053 0.000) 6.924 5.025 ( 1.624 9.061 0.000) 9.205 5.040 ( -4.827 7.453 0.000) 8.880 5.067 ( -4.281 7.263 0.000) 8.431 5.121 ( -1.799 0.803 0.000) 1.970 5.133 ( 1.416 -1.025 0.000) 1.748 5.302 ( 9.691 4.535 0.000) 10.700 5.341 ( -2.058 -13.910 0.000) 14.061 5.343 ( 7.781 -0.096 0.000) 7.781 5.560 ( -2.624 8.190 0.000) 8.600 5.607 ( 0.773 7.910 0.000) 7.948 5.681 ( -2.474 2.355 0.000) 3.415 5.709 ( -5.719 -5.071 0.000) 7.643 5.712 ( -0.716 1.134 0.000) 1.341 5.881 ( 3.719 -13.776 0.000) 14.269 5.886 ( -3.252 4.984 0.000) 5.951 5.993 ( 0.637 -3.283 0.000) 3.345 6.151 ( -1.361 1.918 0.000) 2.352 6.186 ( -5.305 9.344 0.000) 10.745 6.295 ( -3.690 -12.674 0.000) 13.200 6.399 ( -5.103 -8.363 0.000) 9.797 6.505 ( 7.036 12.158 0.000) 14.047 6.633 ( 0.916 2.764 0.000) 2.911 6.714 ( 1.656 10.227 0.000) 10.360 6.786 ( 2.085 2.268 0.000) 3.081 6.893 ( 1.432 -2.451 0.000) 2.838 6.947 ( 6.860 -17.548 0.000) 18.841 7.020 ( -0.459 17.549 0.000) 17.555 7.188 ( -1.470 -0.092 0.000) 1.473 7.222 ( 0.876 -7.073 0.000) 7.127 7.332 ( 5.475 -15.690 0.000) 16.618 7.377 ( 4.266 -12.818 0.000) 13.509 7.483 ( 0.692 -19.222 0.000) 19.235 7.767 ( 5.979 13.094 0.000) 14.394 7.845 ( 6.072 9.881 0.000) 11.598 8.060 ( 9.717 -14.121 0.000) 17.141 8.145 ( 8.381 -19.089 0.000) 20.848 8.988 ( -4.312 10.484 0.000) 11.336 9.201 ( -5.170 -10.108 0.000) 11.354 9.235 ( -2.888 13.299 0.000) 13.609 9.515 ( -3.653 -13.915 0.000) 14.387 10.595 ( -5.087 10.728 0.000) 11.873 10.735 ( -4.067 -3.584 0.000) 5.421 11.157 ( -16.444 11.596 0.000) 20.122 11.234 ( -5.989 15.234 0.000) 16.369 11.328 ( -11.953 -5.502 0.000) 13.159 11.512 ( -4.653 -12.150 0.000) 13.010 12.014 ( -4.778 12.520 0.000) 13.400 12.078 ( 0.977 3.858 0.000) 3.980 12.197 ( 1.443 -6.215 0.000) 6.380 12.235 ( -3.678 -9.355 0.000) 10.052 12.913 ( 2.502 8.807 0.000) 9.156 13.100 ( 6.444 -8.801 0.000) 10.908 13.370 ( 3.232 2.384 0.000) 4.017 13.424 ( 5.616 -2.341 0.000) 6.085 13.975 ( 1.840 2.655 0.000) 3.231 14.019 ( -0.178 -1.865 0.000) 1.873 22.392 ( 0.152 2.171 0.000) 2.177 22.421 ( -0.446 -0.856 0.000) 0.965 23.005 ( -2.186 1.471 0.000) 2.635 23.047 ( -0.837 -2.614 0.000) 2.745 23.371 ( -7.846 4.019 0.000) 8.816 23.431 ( -6.222 -2.052 0.000) 6.552 23.659 ( -1.504 5.590 0.000) 5.788 23.781 ( -4.827 -5.746 0.000) 7.505 23.953 ( -5.031 8.114 0.000) 9.547 24.095 ( -5.233 -5.591 0.000) 7.658 24.220 ( -3.263 5.403 0.000) 6.312 24.326 ( -3.779 -5.109 0.000) 6.355 24.527 ( 5.249 9.065 0.000) 10.475 24.690 ( 6.231 -6.538 0.000) 9.032 24.975 ( 2.289 9.946 0.000) 10.206 25.189 ( 5.196 -10.780 0.000) 11.967 ======================= Grid point 30 (19/60) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( 13.850 20.823 0.000) 25.008 2.496 ( 5.505 12.366 0.000) 13.536 2.643 ( -1.251 4.530 0.000) 4.700 2.761 ( -0.444 9.622 0.000) 9.633 2.818 ( 6.410 -7.529 0.000) 9.888 2.869 ( 6.616 0.579 0.000) 6.642 3.017 ( -2.964 7.730 0.000) 8.279 3.083 ( -3.062 4.017 0.000) 5.051 3.125 ( -3.339 -4.492 0.000) 5.597 3.261 ( -5.835 -10.188 0.000) 11.741 3.369 ( -8.334 0.864 0.000) 8.378 3.432 ( -4.614 -6.011 0.000) 7.578 3.501 ( 0.477 8.413 0.000) 8.426 3.632 ( 6.235 -2.674 0.000) 6.784 3.637 ( -3.497 -4.985 0.000) 6.089 3.720 ( 3.633 -10.202 0.000) 10.830 4.014 ( 8.419 2.473 0.000) 8.775 4.030 ( 1.259 1.848 0.000) 2.236 4.047 ( 7.092 -1.887 0.000) 7.339 4.117 ( -2.173 -6.677 0.000) 7.021 4.679 ( 14.987 10.923 0.000) 18.545 4.742 ( 1.335 14.373 0.000) 14.435 4.813 ( 14.543 0.674 0.000) 14.558 4.850 ( 5.384 1.779 0.000) 5.671 4.936 ( -3.521 7.862 0.000) 8.615 4.964 ( -2.471 7.390 0.000) 7.792 5.066 ( -1.347 1.437 0.000) 1.970 5.113 ( 4.057 3.004 0.000) 5.048 5.209 ( 5.472 -2.570 0.000) 6.046 5.303 ( -1.327 -14.545 0.000) 14.606 5.405 ( -0.825 1.501 0.000) 1.713 5.464 ( 4.316 -0.568 0.000) 4.353 5.509 ( -2.242 3.441 0.000) 4.107 5.580 ( -6.421 5.331 0.000) 8.346 5.596 ( -3.109 -5.068 0.000) 5.945 5.683 ( 4.748 11.886 0.000) 12.799 5.732 ( 1.391 -1.488 0.000) 2.037 5.826 ( -1.951 7.290 0.000) 7.547 5.943 ( 1.824 -8.163 0.000) 8.365 6.009 ( 1.039 -4.880 0.000) 4.989 6.093 ( -3.591 3.046 0.000) 4.709 6.109 ( -2.425 0.350 0.000) 2.450 6.234 ( -1.833 -14.908 0.000) 15.020 6.270 ( -7.427 -9.911 0.000) 12.385 6.605 ( 3.858 9.681 0.000) 10.422 6.729 ( 5.467 2.194 0.000) 5.890 6.744 ( 1.237 8.435 0.000) 8.525 6.840 ( 3.486 7.648 0.000) 8.405 6.924 ( 1.541 -6.608 0.000) 6.785 6.998 ( -1.710 12.134 0.000) 12.254 7.077 ( 5.374 -12.997 0.000) 14.064 7.172 ( -0.323 -1.696 0.000) 1.726 7.221 ( -0.724 3.859 0.000) 3.927 7.429 ( 3.757 -15.824 0.000) 16.264 7.468 ( 1.051 -12.324 0.000) 12.369 7.482 ( 2.072 -8.815 0.000) 9.055 7.875 ( 4.356 14.150 0.000) 14.806 7.935 ( 3.311 5.045 0.000) 6.034 8.219 ( 5.720 -17.281 0.000) 18.203 8.230 ( 0.583 -21.610 0.000) 21.618 8.906 ( -3.376 9.788 0.000) 10.354 9.103 ( -4.092 -9.156 0.000) 10.029 9.184 ( -1.878 12.703 0.000) 12.841 9.447 ( -2.751 -12.659 0.000) 12.954 10.497 ( -4.106 11.090 0.000) 11.826 10.657 ( -3.181 -5.187 0.000) 6.085 10.897 ( -9.023 14.041 0.000) 16.690 11.137 ( -6.678 -9.768 0.000) 11.833 11.151 ( -2.440 16.224 0.000) 16.406 11.445 ( -2.090 -12.702 0.000) 12.872 11.928 ( -3.446 13.677 0.000) 14.104 12.084 ( -0.063 3.714 0.000) 3.715 12.170 ( -2.540 -10.246 0.000) 10.556 12.209 ( 0.021 -7.150 0.000) 7.150 12.926 ( -0.455 12.916 0.000) 12.924 13.184 ( 2.185 -11.307 0.000) 11.517 13.425 ( 2.094 4.997 0.000) 5.418 13.522 ( 3.745 -4.055 0.000) 5.520 14.003 ( 0.663 1.677 0.000) 1.803 14.034 ( 1.486 -0.906 0.000) 1.741 22.393 ( 0.092 1.271 0.000) 1.274 22.410 ( -0.660 -0.377 0.000) 0.760 22.970 ( -1.248 2.589 0.000) 2.874 23.034 ( -0.462 -3.705 0.000) 3.734 23.245 ( -4.223 3.374 0.000) 5.406 23.307 ( -5.350 -2.767 0.000) 6.023 23.643 ( -0.238 3.026 0.000) 3.036 23.705 ( -2.801 -2.629 0.000) 3.841 23.878 ( -2.518 7.570 0.000) 7.978 24.014 ( -2.818 -5.612 0.000) 6.280 24.171 ( -1.649 4.791 0.000) 5.067 24.265 ( -2.199 -4.561 0.000) 5.064 24.608 ( 2.758 9.967 0.000) 10.342 24.787 ( 3.388 -7.350 0.000) 8.093 25.007 ( 0.978 12.518 0.000) 12.556 25.266 ( 2.509 -12.539 0.000) 12.788 ======================= Grid point 31 (20/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 0.000 6.447 0.000) 6.447 2.606 ( -0.000 2.389 0.000) 2.389 2.683 ( 0.000 18.796 0.000) 18.796 2.763 ( -0.000 17.347 0.000) 17.347 2.818 ( 0.000 8.845 0.000) 8.845 2.957 ( -0.000 9.269 0.000) 9.269 2.972 ( 0.000 2.987 0.000) 2.987 3.084 ( 0.000 -8.920 0.000) 8.920 3.118 ( 0.000 -6.240 0.000) 6.240 3.150 ( -0.000 -11.803 0.000) 11.803 3.271 ( -0.000 3.406 0.000) 3.406 3.383 ( 0.000 -8.056 0.000) 8.056 3.503 ( 0.000 3.807 0.000) 3.807 3.594 ( 0.000 -4.941 0.000) 4.941 3.704 ( 0.000 -5.109 0.000) 5.109 3.752 ( 0.000 -10.232 0.000) 10.232 4.055 ( -0.000 -0.910 0.000) 0.910 4.097 ( 0.000 -4.738 0.000) 4.738 4.106 ( -0.000 1.212 0.000) 1.212 4.112 ( 0.000 0.386 0.000) 0.386 4.740 ( -0.000 19.851 0.000) 19.851 4.782 ( 0.000 10.563 0.000) 10.563 4.923 ( 0.000 -1.760 0.000) 1.760 4.924 ( 0.000 -2.124 0.000) 2.124 4.929 ( -0.000 8.288 0.000) 8.288 4.979 ( 0.000 14.101 0.000) 14.101 5.136 ( 0.000 6.196 0.000) 6.196 5.163 ( 0.000 -0.115 0.000) 0.115 5.278 ( 0.000 -1.335 0.000) 1.335 5.293 ( 0.000 -13.554 0.000) 13.554 5.359 ( 0.000 -0.467 0.000) 0.467 5.435 ( -0.000 -7.520 0.000) 7.520 5.483 ( -0.000 3.501 0.000) 3.501 5.537 ( 0.000 9.118 0.000) 9.118 5.563 ( 0.000 -4.865 0.000) 4.865 5.747 ( -0.000 -3.833 0.000) 3.833 5.777 ( 0.000 11.797 0.000) 11.797 5.811 ( -0.000 9.423 0.000) 9.423 5.921 ( -0.000 4.893 0.000) 4.893 6.024 ( 0.000 -5.943 0.000) 5.943 6.082 ( -0.000 0.822 0.000) 0.822 6.100 ( 0.000 -6.442 0.000) 6.442 6.147 ( 0.000 -15.854 0.000) 15.854 6.218 ( 0.000 -16.636 0.000) 16.636 6.653 ( 0.000 8.190 0.000) 8.190 6.757 ( 0.000 7.827 0.000) 7.827 6.776 ( 0.000 -2.697 0.000) 2.697 6.901 ( 0.000 19.770 0.000) 19.770 6.943 ( 0.000 -10.856 0.000) 10.856 6.965 ( 0.000 4.764 0.000) 4.764 7.136 ( -0.000 -10.166 0.000) 10.166 7.171 ( 0.000 -4.557 0.000) 4.557 7.210 ( 0.000 11.561 0.000) 11.561 7.449 ( 0.000 -0.968 0.000) 0.968 7.468 ( 0.000 -16.065 0.000) 16.065 7.527 ( 0.000 -12.069 0.000) 12.069 7.921 ( 0.000 13.950 0.000) 13.950 7.975 ( 0.000 0.635 0.000) 0.635 8.220 ( -0.000 -21.767 0.000) 21.767 8.277 ( -0.000 -18.159 0.000) 18.159 8.870 ( 0.000 9.426 0.000) 9.426 9.059 ( 0.000 -8.726 0.000) 8.726 9.165 ( 0.000 12.219 0.000) 12.219 9.418 ( 0.000 -12.033 0.000) 12.033 10.453 ( 0.000 11.358 0.000) 11.358 10.624 ( 0.000 -5.880 0.000) 5.880 10.807 ( 0.000 14.710 0.000) 14.710 11.070 ( 0.000 -11.399 0.000) 11.399 11.128 ( 0.000 16.384 0.000) 16.384 11.425 ( 0.000 -12.800 0.000) 12.800 11.891 ( 0.000 14.168 0.000) 14.168 12.083 ( 0.000 3.585 0.000) 3.585 12.143 ( 0.000 -10.761 0.000) 10.761 12.208 ( 0.000 -7.414 0.000) 7.414 12.918 ( -0.000 14.486 0.000) 14.486 13.203 ( 0.000 -12.352 0.000) 12.352 13.447 ( 0.000 6.019 0.000) 6.019 13.561 ( 0.000 -4.732 0.000) 4.732 14.009 ( 0.000 2.261 0.000) 2.261 14.052 ( 0.000 -1.273 0.000) 1.273 22.397 ( -0.000 0.497 0.000) 0.497 22.399 ( 0.000 0.190 0.000) 0.190 22.957 ( 0.000 2.995 0.000) 2.995 23.029 ( 0.000 -4.082 0.000) 4.082 23.206 ( 0.000 1.899 0.000) 1.899 23.247 ( -0.000 -2.116 0.000) 2.116 23.644 ( 0.000 1.568 0.000) 1.568 23.673 ( -0.000 -0.815 0.000) 0.815 23.853 ( 0.000 7.322 0.000) 7.322 23.985 ( -0.000 -5.542 0.000) 5.542 24.154 ( 0.000 4.465 0.000) 4.465 24.243 ( -0.000 -4.279 0.000) 4.279 24.635 ( -0.000 10.296 0.000) 10.296 24.822 ( 0.000 -7.679 0.000) 7.679 25.017 ( 0.000 13.418 0.000) 13.418 25.291 ( 0.000 -13.098 0.000) 13.098 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 0.000 28.364) 28.364 0.590 ( 0.000 0.000 31.871) 31.871 1.104 ( 0.000 0.000 56.127) 56.127 1.831 ( 0.000 0.000 -0.680) 0.680 1.911 ( 0.000 0.000 -0.830) 0.830 1.967 ( 0.000 0.000 -19.726) 19.726 2.241 ( 0.000 0.000 -13.117) 13.117 2.880 ( 0.000 0.000 8.072) 8.072 3.268 ( 0.000 0.000 11.445) 11.445 3.311 ( 0.000 0.000 5.187) 5.187 3.475 ( 0.000 0.000 -5.973) 5.973 3.509 ( 0.000 0.000 3.995) 3.995 3.532 ( 0.000 0.000 -2.008) 2.008 3.671 ( 0.000 0.000 2.643) 2.643 3.741 ( 0.000 0.000 0.912) 0.912 3.768 ( 0.000 0.000 -28.982) 28.982 3.898 ( 0.000 0.000 11.271) 11.271 4.024 ( 0.000 0.000 8.423) 8.423 4.029 ( 0.000 0.000 2.577) 2.577 4.272 ( 0.000 0.000 -8.294) 8.294 4.275 ( 0.000 0.000 -8.477) 8.477 4.395 ( 0.000 0.000 4.968) 4.968 4.653 ( 0.000 0.000 0.480) 0.480 4.722 ( 0.000 0.000 -4.871) 4.871 4.724 ( 0.000 0.000 8.364) 8.364 4.799 ( 0.000 0.000 3.006) 3.006 4.817 ( 0.000 0.000 -6.338) 6.338 4.864 ( 0.000 0.000 -0.374) 0.374 4.994 ( 0.000 0.000 1.476) 1.476 5.092 ( 0.000 0.000 8.783) 8.783 5.165 ( 0.000 0.000 15.051) 15.051 5.193 ( 0.000 0.000 1.295) 1.295 5.255 ( 0.000 0.000 -3.612) 3.612 5.349 ( 0.000 0.000 3.396) 3.396 5.527 ( 0.000 0.000 0.912) 0.912 5.754 ( 0.000 0.000 -10.765) 10.765 5.823 ( 0.000 0.000 3.270) 3.270 6.034 ( 0.000 0.000 -4.075) 4.075 6.099 ( 0.000 0.000 0.659) 0.659 6.139 ( 0.000 0.000 -19.104) 19.104 6.197 ( 0.000 0.000 -4.589) 4.589 6.320 ( 0.000 0.000 7.279) 7.279 6.366 ( 0.000 0.000 3.859) 3.859 6.367 ( 0.000 0.000 -8.645) 8.645 6.677 ( 0.000 0.000 -1.327) 1.327 6.731 ( 0.000 0.000 -0.897) 0.897 6.901 ( 0.000 0.000 2.951) 2.951 6.954 ( 0.000 0.000 0.597) 0.597 7.054 ( 0.000 0.000 2.494) 2.494 7.075 ( 0.000 0.000 0.322) 0.322 7.202 ( 0.000 0.000 -1.319) 1.319 7.263 ( 0.000 0.000 -7.911) 7.911 7.422 ( 0.000 0.000 -5.932) 5.932 7.604 ( 0.000 0.000 -8.836) 8.836 7.811 ( 0.000 0.000 13.945) 13.945 7.962 ( 0.000 0.000 0.572) 0.572 8.196 ( 0.000 0.000 0.852) 0.852 8.291 ( 0.000 0.000 -0.855) 0.855 8.316 ( 0.000 0.000 6.057) 6.057 8.809 ( 0.000 0.000 6.199) 6.199 8.840 ( 0.000 0.000 -6.704) 6.704 9.151 ( 0.000 0.000 -0.644) 0.644 9.719 ( 0.000 0.000 5.963) 5.963 10.171 ( 0.000 0.000 -5.660) 5.660 10.297 ( 0.000 0.000 -1.349) 1.349 10.322 ( 0.000 0.000 -1.820) 1.820 10.806 ( 0.000 0.000 3.538) 3.538 10.845 ( 0.000 0.000 6.938) 6.938 11.035 ( 0.000 0.000 -2.423) 2.423 11.332 ( 0.000 0.000 -6.040) 6.040 11.971 ( 0.000 0.000 5.182) 5.182 12.166 ( 0.000 0.000 4.135) 4.135 12.206 ( 0.000 0.000 -2.221) 2.221 12.654 ( 0.000 0.000 -8.180) 8.180 13.007 ( 0.000 0.000 0.634) 0.634 13.047 ( 0.000 0.000 0.989) 0.989 13.056 ( 0.000 0.000 -0.273) 0.273 13.144 ( 0.000 0.000 -1.105) 1.105 13.650 ( 0.000 0.000 8.002) 8.002 14.106 ( 0.000 0.000 -4.469) 4.469 22.498 ( 0.000 0.000 5.604) 5.604 22.693 ( 0.000 0.000 1.194) 1.194 22.841 ( 0.000 0.000 -3.229) 3.229 23.013 ( 0.000 0.000 -8.660) 8.660 23.229 ( 0.000 0.000 5.105) 5.105 23.436 ( 0.000 0.000 4.213) 4.213 23.560 ( 0.000 0.000 -4.112) 4.112 23.595 ( 0.000 0.000 -1.133) 1.133 24.077 ( 0.000 0.000 0.208) 0.208 24.099 ( 0.000 0.000 -0.370) 0.370 24.396 ( 0.000 0.000 1.972) 1.972 24.544 ( 0.000 0.000 -1.764) 1.764 24.596 ( 0.000 0.000 2.958) 2.958 24.600 ( 0.000 0.000 0.735) 0.735 24.699 ( 0.000 0.000 0.284) 0.284 24.904 ( 0.000 0.000 -2.950) 2.950 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 23.436 0.000 21.028) 31.487 0.966 ( 25.375 0.000 22.698) 34.046 1.357 ( 23.966 0.000 33.924) 41.536 1.912 ( 0.530 0.000 -0.622) 0.817 1.953 ( 14.274 0.000 2.107) 14.428 2.202 ( 18.956 0.000 -20.283) 27.762 2.328 ( 8.754 0.000 -10.649) 13.786 2.922 ( 3.426 0.000 7.819) 8.537 3.113 ( -8.298 0.000 11.341) 14.053 3.333 ( -3.786 0.000 6.282) 7.335 3.398 ( -3.779 0.000 8.055) 8.898 3.507 ( -6.387 0.000 -2.984) 7.050 3.547 ( 6.399 0.000 -7.603) 9.937 3.720 ( 8.535 0.000 3.887) 9.379 3.750 ( 0.343 0.000 -3.894) 3.909 3.953 ( 2.358 0.000 8.380) 8.706 3.962 ( 5.063 0.000 -11.280) 12.364 4.009 ( 7.792 0.000 -13.322) 15.434 4.031 ( -12.385 0.000 -1.176) 12.441 4.104 ( 5.515 0.000 6.553) 8.565 4.302 ( -2.145 0.000 -2.705) 3.452 4.458 ( -10.777 0.000 -7.756) 13.278 4.480 ( -7.000 0.000 5.638) 8.989 4.610 ( -1.130 0.000 3.020) 3.224 4.738 ( 8.541 0.000 -1.188) 8.623 4.789 ( -0.133 0.000 -0.962) 0.971 4.856 ( -0.999 0.000 -1.466) 1.774 4.966 ( 3.591 0.000 3.880) 5.286 5.106 ( 10.491 0.000 -2.446) 10.772 5.155 ( 1.875 0.000 9.826) 10.004 5.177 ( 0.418 0.000 10.852) 10.860 5.217 ( 4.243 0.000 5.738) 7.136 5.227 ( 0.125 0.000 2.340) 2.343 5.312 ( -1.523 0.000 1.747) 2.317 5.488 ( -3.168 0.000 0.809) 3.270 5.739 ( -1.053 0.000 -10.423) 10.476 5.807 ( -0.437 0.000 3.453) 3.480 5.994 ( -3.415 0.000 -2.403) 4.176 6.044 ( -4.484 0.000 -5.190) 6.858 6.112 ( -2.126 0.000 7.012) 7.328 6.206 ( 2.595 0.000 -7.780) 8.202 6.302 ( -0.129 0.000 -7.580) 7.581 6.349 ( -1.114 0.000 5.116) 5.235 6.396 ( 1.575 0.000 -2.328) 2.811 6.410 ( -11.373 0.000 7.413) 13.575 6.661 ( -7.465 0.000 2.872) 7.998 6.690 ( 1.091 0.000 1.763) 2.073 6.799 ( -12.051 0.000 4.887) 13.004 6.885 ( -4.783 0.000 1.780) 5.104 7.152 ( 0.926 0.000 -5.490) 5.568 7.354 ( 7.499 0.000 -1.002) 7.566 7.426 ( 9.198 0.000 -5.848) 10.899 7.475 ( 5.263 0.000 -4.232) 6.754 7.596 ( 0.313 0.000 -9.870) 9.875 8.008 ( 13.244 0.000 6.627) 14.809 8.162 ( 4.768 0.000 -5.408) 7.210 8.179 ( -0.937 0.000 1.369) 1.659 8.279 ( 0.184 0.000 -1.979) 1.987 8.373 ( 5.217 0.000 7.527) 9.158 8.789 ( -1.795 0.000 7.054) 7.278 8.854 ( -2.676 0.000 -2.897) 3.944 9.292 ( 4.217 0.000 -12.217) 12.925 9.668 ( -4.929 0.000 5.824) 7.630 10.056 ( -6.072 0.000 3.020) 6.782 10.229 ( -7.463 0.000 -2.622) 7.910 10.330 ( 0.735 0.000 -1.932) 2.067 10.677 ( -11.167 0.000 2.625) 11.472 10.879 ( -1.631 0.000 7.829) 7.997 10.953 ( -0.243 0.000 -7.914) 7.918 11.337 ( 0.489 0.000 -5.862) 5.882 12.024 ( 1.602 0.000 7.952) 8.112 12.133 ( 0.370 0.000 2.635) 2.661 12.276 ( 2.713 0.000 1.954) 3.344 12.564 ( -6.909 0.000 -5.881) 9.073 12.991 ( -6.115 0.000 -0.372) 6.127 13.138 ( 4.234 0.000 -9.623) 10.514 13.170 ( 10.573 0.000 1.822) 10.729 13.368 ( 16.359 0.000 -7.746) 18.100 13.639 ( -1.353 0.000 8.079) 8.192 14.094 ( -1.212 0.000 -4.442) 4.604 22.432 ( -9.700 0.000 14.135) 17.144 22.504 ( -1.543 0.000 7.642) 7.797 22.844 ( 0.278 0.000 -4.550) 4.559 23.016 ( 0.022 0.000 -8.235) 8.235 23.191 ( -2.647 0.000 4.152) 4.924 23.459 ( 1.906 0.000 5.706) 6.016 23.467 ( -2.587 0.000 -4.646) 5.318 23.695 ( 2.514 0.000 1.417) 2.886 23.966 ( -8.423 0.000 3.925) 9.293 24.051 ( -4.857 0.000 -0.552) 4.889 24.134 ( -2.338 0.000 7.542) 7.896 24.360 ( -2.428 0.000 0.705) 2.528 24.645 ( -4.845 0.000 -0.039) 4.846 24.691 ( 6.942 0.000 1.679) 7.142 24.848 ( -4.705 0.000 -2.294) 5.234 25.284 ( 19.350 0.000 -22.139) 29.403 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 23.572 0.000 11.258) 26.122 1.404 ( 21.085 0.000 24.969) 32.680 1.722 ( 9.950 0.000 4.194) 10.797 1.939 ( 3.053 0.000 2.397) 3.881 2.462 ( 3.915 0.000 -16.776) 17.227 2.473 ( 28.538 0.000 -0.551) 28.543 2.583 ( 20.691 0.000 2.967) 20.902 2.941 ( -5.945 0.000 6.718) 8.971 3.149 ( -3.869 0.000 13.433) 13.979 3.193 ( 17.860 0.000 11.765) 21.387 3.291 ( -13.493 0.000 -1.413) 13.567 3.454 ( 2.510 0.000 0.704) 2.607 3.679 ( -7.323 0.000 3.126) 7.962 3.701 ( 5.740 0.000 -8.181) 9.994 3.800 ( -9.406 0.000 -1.646) 9.549 3.891 ( 4.389 0.000 0.490) 4.416 3.922 ( -5.431 0.000 -3.082) 6.245 4.027 ( -9.673 0.000 7.229) 12.076 4.056 ( -5.025 0.000 1.512) 5.247 4.095 ( 10.320 0.000 3.689) 10.959 4.336 ( 13.013 0.000 -23.552) 26.908 4.445 ( 2.114 0.000 -4.457) 4.933 4.526 ( 9.893 0.000 4.789) 10.992 4.566 ( -1.587 0.000 -0.057) 1.588 4.723 ( -6.496 0.000 -8.813) 10.948 4.833 ( -0.009 0.000 -0.570) 0.570 4.845 ( 1.266 0.000 -1.647) 2.077 5.081 ( 0.581 0.000 9.926) 9.943 5.102 ( 2.057 0.000 6.885) 7.186 5.149 ( 3.761 0.000 3.125) 4.890 5.235 ( 1.198 0.000 -2.404) 2.686 5.273 ( -0.986 0.000 1.089) 1.469 5.414 ( 10.764 0.000 4.045) 11.498 5.439 ( -0.893 0.000 1.592) 1.825 5.489 ( 15.799 0.000 5.414) 16.701 5.733 ( 1.437 0.000 -11.230) 11.321 5.794 ( -2.235 0.000 1.575) 2.734 5.930 ( -0.762 0.000 1.492) 1.675 5.933 ( -5.543 0.000 -4.380) 7.065 6.158 ( 4.184 0.000 2.628) 4.941 6.207 ( -1.345 0.000 -2.214) 2.590 6.250 ( -7.396 0.000 -0.259) 7.400 6.289 ( -1.386 0.000 -5.907) 6.068 6.329 ( -0.982 0.000 4.143) 4.258 6.415 ( -1.529 0.000 -7.827) 7.975 6.507 ( -6.287 0.000 7.642) 9.895 6.623 ( -2.024 0.000 -1.392) 2.456 6.755 ( 2.402 0.000 10.078) 10.360 6.795 ( -4.068 0.000 3.842) 5.596 7.168 ( 0.990 0.000 -4.897) 4.996 7.527 ( 9.688 0.000 -0.848) 9.725 7.600 ( 6.682 0.000 -5.437) 8.615 7.611 ( 4.925 0.000 -6.569) 8.210 7.623 ( 6.489 0.000 -8.522) 10.712 8.104 ( -1.947 0.000 -0.432) 1.994 8.147 ( -3.743 0.000 -0.867) 3.842 8.256 ( 6.491 0.000 -1.295) 6.619 8.328 ( 2.986 0.000 -4.860) 5.704 8.479 ( 3.308 0.000 6.780) 7.544 8.742 ( -8.080 0.000 1.015) 8.144 8.754 ( -1.027 0.000 10.644) 10.694 9.244 ( -6.666 0.000 -7.007) 9.671 9.539 ( -7.445 0.000 5.521) 9.269 9.960 ( -5.734 0.000 -2.785) 6.375 10.056 ( -7.047 0.000 3.780) 7.997 10.344 ( 0.417 0.000 -2.373) 2.409 10.446 ( -10.197 0.000 2.775) 10.568 10.834 ( -1.138 0.000 0.476) 1.233 10.970 ( -0.300 0.000 -3.593) 3.606 11.354 ( 1.267 0.000 -6.629) 6.749 11.969 ( -3.949 0.000 7.249) 8.255 12.241 ( 7.056 0.000 5.520) 8.958 12.312 ( 1.249 0.000 4.516) 4.686 12.441 ( -4.762 0.000 -5.900) 7.582 12.829 ( -9.493 0.000 0.417) 9.502 13.190 ( 1.196 0.000 -10.669) 10.736 13.400 ( 11.092 0.000 2.516) 11.374 13.563 ( -0.588 0.000 7.949) 7.971 13.663 ( 8.354 0.000 -2.855) 8.828 14.060 ( -2.037 0.000 -4.454) 4.898 22.343 ( -0.506 0.000 10.306) 10.319 22.486 ( -1.018 0.000 6.330) 6.412 22.851 ( 0.246 0.000 -7.128) 7.132 22.996 ( -1.842 0.000 -5.491) 5.792 23.175 ( 1.545 0.000 1.303) 2.021 23.439 ( -0.476 0.000 -5.459) 5.480 23.495 ( 1.268 0.000 7.859) 7.961 23.681 ( -3.492 0.000 6.638) 7.501 23.885 ( -0.725 0.000 -3.923) 3.989 23.912 ( -8.511 0.000 -1.194) 8.595 24.120 ( -0.260 0.000 5.265) 5.272 24.319 ( -1.734 0.000 0.195) 1.745 24.533 ( -5.782 0.000 -0.172) 5.785 24.700 ( -5.511 0.000 -4.413) 7.060 24.878 ( 7.318 0.000 5.306) 9.039 25.521 ( 7.342 0.000 -13.951) 15.765 ======================= Grid point 66 (24/60) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 6.286 0.000 2.810) 6.885 1.808 ( 13.159 0.000 8.548) 15.692 1.861 ( 11.158 0.000 12.063) 16.432 2.118 ( 15.363 0.000 8.324) 17.473 2.507 ( 3.493 0.000 -6.302) 7.205 2.636 ( -13.864 0.000 10.626) 17.468 2.824 ( 9.788 0.000 -3.417) 10.367 3.008 ( -13.966 0.000 -0.480) 13.975 3.143 ( 10.468 0.000 4.723) 11.484 3.205 ( 11.243 0.000 7.498) 13.514 3.433 ( -4.046 0.000 1.389) 4.277 3.455 ( -10.904 0.000 -2.284) 11.141 3.563 ( -0.246 0.000 7.577) 7.581 3.652 ( -2.863 0.000 -2.825) 4.022 3.663 ( 12.161 0.000 6.551) 13.813 3.905 ( -1.993 0.000 8.662) 8.889 3.937 ( 1.247 0.000 -3.536) 3.750 3.966 ( 7.557 0.000 -6.198) 9.774 4.094 ( 3.905 0.000 0.787) 3.983 4.298 ( 6.533 0.000 0.751) 6.576 4.411 ( -7.278 0.000 -4.677) 8.651 4.445 ( -0.476 0.000 -15.499) 15.506 4.548 ( 0.559 0.000 -3.142) 3.192 4.707 ( 3.693 0.000 -13.921) 14.403 4.715 ( 6.834 0.000 3.627) 7.737 4.863 ( 2.062 0.000 2.153) 2.981 4.883 ( 6.300 0.000 -0.569) 6.325 5.027 ( -3.523 0.000 8.155) 8.883 5.147 ( 0.445 0.000 6.996) 7.010 5.202 ( -1.118 0.000 7.961) 8.039 5.250 ( -0.441 0.000 -0.322) 0.546 5.271 ( 2.081 0.000 -10.552) 10.756 5.401 ( -2.224 0.000 -1.586) 2.732 5.597 ( 6.808 0.000 1.260) 6.924 5.634 ( -1.085 0.000 -4.771) 4.893 5.706 ( -4.096 0.000 -2.771) 4.945 5.841 ( 4.369 0.000 10.851) 11.698 5.929 ( 8.976 0.000 -11.042) 14.230 5.982 ( 1.024 0.000 6.026) 6.112 6.097 ( -6.854 0.000 -0.265) 6.859 6.172 ( -1.910 0.000 -4.381) 4.779 6.234 ( 3.404 0.000 0.247) 3.413 6.275 ( -0.400 0.000 -0.483) 0.627 6.307 ( -7.745 0.000 -10.405) 12.971 6.315 ( -0.412 0.000 2.710) 2.741 6.469 ( 2.786 0.000 11.895) 12.217 6.657 ( 3.581 0.000 -5.413) 6.490 6.724 ( -1.389 0.000 10.160) 10.254 6.810 ( 1.482 0.000 9.616) 9.730 7.209 ( 3.253 0.000 -4.198) 5.311 7.643 ( 1.099 0.000 -11.713) 11.764 7.710 ( 7.401 0.000 -6.477) 9.835 7.736 ( 7.532 0.000 -2.083) 7.815 7.805 ( 8.146 0.000 -2.442) 8.504 8.050 ( -3.136 0.000 -0.833) 3.245 8.055 ( -5.229 0.000 -0.009) 5.229 8.316 ( -6.402 0.000 -6.699) 9.267 8.330 ( 0.642 0.000 -6.733) 6.764 8.475 ( -1.989 0.000 3.547) 4.067 8.590 ( -4.335 0.000 5.281) 6.832 8.757 ( 0.647 0.000 12.647) 12.663 9.110 ( -5.418 0.000 -4.477) 7.028 9.399 ( -5.861 0.000 5.249) 7.868 9.806 ( -7.042 0.000 -5.444) 8.901 9.996 ( -0.923 0.000 6.533) 6.598 10.298 ( -3.948 0.000 2.590) 4.721 10.353 ( -0.128 0.000 -1.002) 1.010 10.836 ( 1.195 0.000 -0.485) 1.290 10.936 ( -2.647 0.000 -2.682) 3.768 11.384 ( 1.497 0.000 -8.787) 8.913 11.911 ( -1.740 0.000 7.235) 7.442 12.330 ( 0.629 0.000 4.431) 4.476 12.366 ( 5.236 0.000 7.821) 9.412 12.379 ( -1.622 0.000 -6.985) 7.171 12.642 ( -8.517 0.000 1.221) 8.604 13.194 ( -0.441 0.000 -9.926) 9.936 13.524 ( -1.737 0.000 10.276) 10.421 13.578 ( 6.348 0.000 2.823) 6.947 13.815 ( 5.505 0.000 -3.156) 6.346 14.021 ( -1.639 0.000 -4.551) 4.837 22.366 ( 2.129 0.000 7.269) 7.575 22.459 ( -1.666 0.000 6.029) 6.255 22.843 ( -0.911 0.000 -6.025) 6.094 22.976 ( 0.127 0.000 -8.352) 8.353 23.241 ( 4.700 0.000 1.423) 4.910 23.449 ( 1.460 0.000 -3.741) 4.016 23.487 ( -2.889 0.000 8.629) 9.100 23.591 ( -4.775 0.000 2.816) 5.544 23.752 ( -6.094 0.000 -1.013) 6.177 23.891 ( 0.645 0.000 -3.619) 3.676 24.115 ( -0.288 0.000 5.212) 5.220 24.291 ( -1.033 0.000 0.261) 1.066 24.436 ( -3.563 0.000 -0.243) 3.572 24.606 ( -3.372 0.000 -4.257) 5.431 25.004 ( 4.678 0.000 5.926) 7.550 25.622 ( 3.204 0.000 -10.263) 10.751 ======================= Grid point 67 (25/60) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 0.000 0.000 1.551) 1.551 1.865 ( 0.000 0.000 -2.221) 2.221 2.164 ( 0.000 0.000 26.528) 26.528 2.337 ( 0.000 0.000 9.261) 9.261 2.365 ( -0.000 0.000 6.632) 6.632 2.583 ( 0.000 0.000 -3.059) 3.059 2.818 ( 0.000 0.000 -0.607) 0.607 2.980 ( 0.000 0.000 -0.025) 0.025 3.116 ( 0.000 0.000 1.199) 1.199 3.263 ( 0.000 0.000 -0.932) 0.932 3.331 ( 0.000 0.000 3.710) 3.710 3.409 ( 0.000 0.000 4.907) 4.907 3.509 ( 0.000 0.000 -4.345) 4.345 3.761 ( 0.000 0.000 5.600) 5.600 3.827 ( 0.000 0.000 -3.451) 3.451 3.919 ( 0.000 0.000 11.305) 11.305 3.950 ( -0.000 0.000 6.850) 6.850 4.067 ( 0.000 0.000 -7.090) 7.090 4.173 ( 0.000 0.000 0.101) 0.101 4.278 ( 0.000 0.000 -3.931) 3.931 4.301 ( 0.000 0.000 -1.360) 1.360 4.426 ( 0.000 0.000 -15.815) 15.815 4.590 ( 0.000 0.000 -5.939) 5.939 4.737 ( 0.000 0.000 -14.424) 14.424 4.776 ( -0.000 0.000 4.741) 4.741 4.915 ( 0.000 0.000 0.178) 0.178 4.973 ( -0.000 0.000 9.637) 9.637 5.007 ( 0.000 0.000 2.129) 2.129 5.112 ( 0.000 0.000 -0.329) 0.329 5.165 ( 0.000 0.000 15.140) 15.140 5.248 ( 0.000 0.000 -1.842) 1.842 5.306 ( 0.000 0.000 -6.431) 6.431 5.365 ( 0.000 0.000 -6.247) 6.247 5.599 ( 0.000 0.000 -5.257) 5.257 5.663 ( 0.000 0.000 0.488) 0.488 5.692 ( -0.000 0.000 -1.452) 1.452 5.892 ( 0.000 0.000 9.375) 9.375 5.962 ( 0.000 0.000 5.112) 5.112 6.014 ( 0.000 0.000 -0.251) 0.251 6.119 ( -0.000 0.000 -15.193) 15.193 6.126 ( 0.000 0.000 -8.263) 8.263 6.152 ( 0.000 0.000 -4.116) 4.116 6.279 ( 0.000 0.000 1.618) 1.618 6.284 ( 0.000 0.000 1.114) 1.114 6.300 ( -0.000 0.000 1.786) 1.786 6.527 ( 0.000 0.000 12.844) 12.844 6.704 ( 0.000 0.000 -6.925) 6.925 6.724 ( 0.000 0.000 14.489) 14.489 6.819 ( 0.000 0.000 9.316) 9.316 7.259 ( 0.000 0.000 -3.766) 3.766 7.654 ( 0.000 0.000 -11.769) 11.769 7.798 ( 0.000 0.000 -11.658) 11.658 7.855 ( -0.000 0.000 0.259) 0.259 7.909 ( 0.000 0.000 -1.025) 1.025 7.969 ( 0.000 0.000 0.013) 0.013 7.999 ( 0.000 0.000 -1.728) 1.728 8.185 ( 0.000 0.000 -2.981) 2.981 8.317 ( 0.000 0.000 -8.917) 8.917 8.456 ( 0.000 0.000 3.248) 3.248 8.566 ( 0.000 0.000 4.459) 4.459 8.764 ( 0.000 0.000 11.943) 11.943 9.054 ( 0.000 0.000 -4.057) 4.057 9.335 ( 0.000 0.000 5.180) 5.180 9.732 ( 0.000 0.000 -5.094) 5.094 9.988 ( 0.000 0.000 6.318) 6.318 10.262 ( 0.000 0.000 3.757) 3.757 10.352 ( 0.000 0.000 -1.462) 1.462 10.868 ( -0.000 0.000 6.632) 6.632 10.888 ( 0.000 0.000 -9.607) 9.607 11.401 ( 0.000 0.000 -10.194) 10.194 11.895 ( 0.000 0.000 7.320) 7.320 12.337 ( 0.000 0.000 3.917) 3.917 12.365 ( 0.000 0.000 -7.241) 7.241 12.437 ( 0.000 0.000 12.101) 12.101 12.532 ( 0.000 0.000 -1.615) 1.615 13.187 ( 0.000 0.000 -9.059) 9.059 13.507 ( 0.000 0.000 9.942) 9.942 13.643 ( 0.000 0.000 2.889) 2.889 13.871 ( 0.000 0.000 -2.848) 2.848 14.003 ( 0.000 0.000 -4.614) 4.614 22.404 ( -0.000 0.000 6.907) 6.907 22.428 ( 0.000 0.000 5.422) 5.422 22.831 ( 0.000 0.000 -4.367) 4.367 22.982 ( 0.000 0.000 -11.718) 11.718 23.330 ( 0.000 0.000 2.307) 2.307 23.407 ( 0.000 0.000 7.553) 7.553 23.486 ( 0.000 0.000 0.831) 0.831 23.519 ( 0.000 0.000 -2.933) 2.933 23.696 ( 0.000 0.000 0.753) 0.753 23.899 ( 0.000 0.000 -2.854) 2.854 24.111 ( 0.000 0.000 5.216) 5.216 24.280 ( 0.000 0.000 0.303) 0.303 24.399 ( 0.000 0.000 -0.277) 0.277 24.572 ( 0.000 0.000 -4.176) 4.176 25.052 ( 0.000 0.000 6.065) 6.065 25.654 ( 0.000 0.000 -9.278) 9.278 ======================= Grid point 72 (26/60) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 0.000 26.582 16.598) 31.339 1.019 ( 0.000 23.384 26.998) 35.717 1.563 ( 0.000 40.680 26.628) 48.620 2.003 ( 0.000 15.970 2.606) 16.181 2.066 ( 0.000 9.564 -18.577) 20.894 2.120 ( 0.000 18.563 -2.468) 18.726 2.483 ( 0.000 21.050 -14.553) 25.590 2.848 ( 0.000 -3.709 6.213) 7.236 3.264 ( 0.000 -2.825 4.812) 5.579 3.270 ( 0.000 -2.265 4.750) 5.262 3.425 ( 0.000 -0.701 -0.363) 0.790 3.489 ( 0.000 -4.271 -0.961) 4.377 3.554 ( 0.000 1.227 2.939) 3.185 3.651 ( 0.000 -1.234 4.033) 4.217 3.698 ( 0.000 -7.610 -15.318) 17.104 3.736 ( 0.000 -0.826 3.126) 3.233 3.921 ( 0.000 1.666 8.065) 8.235 4.013 ( 0.000 -0.705 7.995) 8.026 4.054 ( 0.000 2.910 -0.812) 3.021 4.253 ( 0.000 -0.409 -10.502) 10.510 4.351 ( 0.000 4.213 -2.041) 4.681 4.434 ( 0.000 2.868 2.842) 4.038 4.563 ( 0.000 -4.366 -1.824) 4.732 4.565 ( 0.000 -3.746 0.646) 3.802 4.688 ( 0.000 -3.629 4.999) 6.177 4.813 ( 0.000 -4.249 2.813) 5.096 4.849 ( 0.000 3.040 -0.806) 3.145 4.957 ( 0.000 7.318 0.737) 7.355 4.990 ( 0.000 -1.564 5.730) 5.939 5.082 ( 0.000 -5.217 -2.923) 5.980 5.153 ( 0.000 8.531 1.817) 8.722 5.260 ( 0.000 6.683 11.265) 13.098 5.296 ( 0.000 2.027 -4.153) 4.621 5.488 ( 0.000 -0.395 -0.341) 0.522 5.569 ( 0.000 17.906 4.117) 18.374 5.819 ( 0.000 -0.203 2.328) 2.337 5.869 ( 0.000 7.320 -3.825) 8.259 5.969 ( 0.000 -4.606 -3.221) 5.621 6.090 ( 0.000 -5.232 -1.094) 5.346 6.135 ( 0.000 -13.378 13.399) 18.934 6.198 ( 0.000 2.444 -3.174) 4.005 6.221 ( 0.000 -10.386 -5.435) 11.722 6.346 ( 0.000 4.729 5.153) 6.994 6.374 ( 0.000 0.133 -5.200) 5.202 6.379 ( 0.000 1.431 4.079) 4.323 6.608 ( 0.000 -19.569 3.252) 19.838 6.742 ( 0.000 -1.561 -0.884) 1.794 6.912 ( 0.000 -11.384 -4.640) 12.293 7.055 ( 0.000 0.850 0.243) 0.885 7.087 ( 0.000 -0.267 -4.543) 4.551 7.146 ( 0.000 5.821 0.804) 5.877 7.226 ( 0.000 -7.164 -3.730) 8.077 7.412 ( 0.000 -1.102 -6.309) 6.404 7.556 ( 0.000 -4.846 -7.411) 8.855 7.795 ( 0.000 -0.563 6.162) 6.188 7.892 ( 0.000 -5.578 -0.422) 5.594 7.997 ( 0.000 -18.310 0.273) 18.312 8.083 ( 0.000 -18.964 -0.614) 18.974 8.205 ( 0.000 -9.231 11.149) 14.474 8.491 ( 0.000 -22.344 9.642) 24.335 8.860 ( 0.000 -0.073 7.140) 7.140 8.929 ( 0.000 4.269 -1.845) 4.651 9.692 ( 0.000 -3.328 5.422) 6.362 10.091 ( 0.000 -7.821 -4.912) 9.235 10.160 ( 0.000 11.887 8.911) 14.857 10.857 ( 0.000 1.244 7.122) 7.230 10.909 ( 0.000 12.108 0.148) 12.109 11.173 ( 0.000 12.744 -2.948) 13.081 11.374 ( 0.000 25.665 -37.501) 45.443 11.378 ( 0.000 4.355 -6.727) 8.014 12.015 ( 0.000 2.390 6.472) 6.900 12.136 ( 0.000 -1.728 2.841) 3.325 12.283 ( 0.000 6.817 -2.211) 7.166 12.600 ( 0.000 -15.216 14.116) 20.756 12.610 ( 0.000 -4.197 -8.253) 9.259 12.987 ( 0.000 -4.576 -5.693) 7.304 13.166 ( 0.000 4.400 4.314) 6.161 13.494 ( 0.000 14.970 -9.846) 17.918 13.609 ( 0.000 -3.895 8.464) 9.317 14.091 ( 0.000 -1.455 -4.755) 4.973 22.410 ( 0.000 -3.683 15.345) 15.780 22.501 ( 0.000 0.197 5.800) 5.804 23.016 ( 0.000 0.234 -8.149) 8.153 23.072 ( 0.000 0.069 -8.563) 8.563 23.455 ( 0.000 12.395 -5.938) 13.744 23.459 ( 0.000 2.222 3.432) 4.089 23.596 ( 0.000 0.236 -1.020) 1.047 23.649 ( 0.000 8.172 -4.536) 9.346 24.094 ( 0.000 1.901 0.337) 1.930 24.128 ( 0.000 2.813 -0.528) 2.862 24.416 ( 0.000 -8.662 10.220) 13.397 24.422 ( 0.000 2.139 2.206) 3.073 24.580 ( 0.000 -2.449 1.052) 2.666 24.587 ( 0.000 4.021 -1.975) 4.480 24.662 ( 0.000 -3.100 -0.571) 3.152 25.036 ( 0.000 2.814 -14.159) 14.436 ======================= Grid point 73 (27/60) ======================= q-point: ( 0.12 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 22.301 20.421 12.916) 32.881 1.175 ( 14.264 18.108 25.191) 34.145 1.719 ( 12.545 30.061 15.067) 35.890 2.062 ( 1.622 13.636 -1.277) 13.792 2.192 ( 14.874 21.603 2.835) 26.381 2.264 ( 15.156 9.387 -14.447) 22.946 2.581 ( 9.076 19.731 -13.648) 25.651 2.899 ( 4.321 -2.850 6.148) 8.037 3.146 ( -5.255 2.570 9.048) 10.775 3.282 ( -0.386 -4.375 4.656) 6.401 3.366 ( -7.487 -1.020 4.401) 8.745 3.505 ( -2.562 -1.805 -2.845) 4.232 3.551 ( 3.856 -0.080 -0.948) 3.971 3.683 ( 5.556 -3.023 5.962) 8.692 3.740 ( 1.605 -1.428 -3.331) 3.963 3.819 ( 5.197 -8.256 -5.482) 11.191 3.970 ( -0.066 0.259 8.244) 8.249 4.032 ( 0.357 0.939 -0.080) 1.007 4.088 ( 2.072 -0.273 0.914) 2.281 4.144 ( 0.631 4.559 -5.369) 7.072 4.276 ( -8.115 -0.851 0.904) 8.210 4.414 ( 0.390 -0.484 -5.201) 5.238 4.529 ( -5.799 2.753 3.193) 7.169 4.633 ( 2.232 1.276 -3.472) 4.320 4.716 ( 2.880 0.087 -1.927) 3.466 4.815 ( -0.281 2.212 -3.298) 3.981 4.859 ( 1.579 -3.556 5.110) 6.423 4.916 ( 0.660 -0.870 1.049) 1.514 5.051 ( 4.425 3.801 4.754) 7.525 5.113 ( 5.716 -3.975 4.298) 8.182 5.216 ( 2.239 3.370 -0.519) 4.079 5.244 ( -2.292 1.027 4.670) 5.302 5.294 ( 2.516 7.541 6.733) 10.417 5.463 ( -1.749 0.125 -0.419) 1.803 5.602 ( 2.480 18.413 -0.773) 18.596 5.795 ( -1.438 0.909 -1.274) 2.125 5.854 ( -1.606 6.136 -0.974) 6.417 5.958 ( -1.963 -2.243 -3.657) 4.718 6.010 ( -3.735 -7.970 9.599) 13.024 6.062 ( -3.421 -1.398 -5.108) 6.304 6.202 ( -0.970 -7.125 1.989) 7.461 6.263 ( 1.208 2.207 -1.022) 2.716 6.333 ( 1.369 0.695 -10.206) 10.320 6.368 ( 0.119 2.058 4.407) 4.866 6.448 ( 2.041 -0.298 2.490) 3.233 6.629 ( 1.534 -14.466 3.592) 14.984 6.665 ( -6.808 -0.199 2.041) 7.110 6.735 ( -7.580 2.494 -1.069) 8.051 6.844 ( -11.904 0.121 1.133) 11.958 6.976 ( 2.457 -13.596 -4.497) 14.529 7.370 ( 8.272 -5.998 -5.683) 11.692 7.391 ( 5.296 1.957 -2.550) 6.195 7.464 ( 4.603 -1.282 -4.220) 6.375 7.552 ( 0.574 -3.356 -6.999) 7.783 7.943 ( 6.753 -8.103 0.334) 10.553 7.987 ( 1.568 -14.252 -1.085) 14.379 8.022 ( 4.339 -14.765 -2.032) 15.523 8.089 ( 2.510 -16.932 -1.765) 17.208 8.292 ( 8.467 -5.952 13.119) 16.710 8.690 ( 9.474 -16.005 1.783) 18.684 8.877 ( -0.946 -2.520 4.444) 5.196 8.926 ( 5.848 -4.235 -0.219) 7.224 9.642 ( -4.788 -3.061 5.353) 7.807 10.036 ( -5.100 -6.935 -4.858) 9.884 10.151 ( -1.075 10.917 8.583) 13.929 10.771 ( -10.931 12.917 -1.918) 17.029 10.837 ( -7.157 8.050 3.346) 11.279 10.945 ( -16.349 11.602 1.231) 20.085 11.234 ( -3.759 20.903 -19.191) 28.624 11.371 ( -0.653 3.690 -6.763) 7.732 12.014 ( -3.379 -2.961 7.501) 8.744 12.153 ( 4.642 3.224 3.540) 6.669 12.263 ( 0.340 -1.067 5.493) 5.606 12.519 ( -6.424 -4.202 -6.249) 9.898 12.806 ( 6.520 -9.264 0.315) 11.333 13.065 ( 6.372 -4.059 -8.464) 11.346 13.250 ( 7.715 4.162 3.546) 9.456 13.548 ( 3.791 7.745 -3.278) 9.226 13.610 ( 1.587 -0.012 3.976) 4.281 14.080 ( -1.127 -1.433 -4.834) 5.167 22.383 ( -1.850 -0.319 13.426) 13.556 22.499 ( -0.276 0.076 6.158) 6.164 23.004 ( -5.658 3.555 -8.433) 10.759 23.018 ( -0.057 0.383 -8.735) 8.743 23.305 ( -9.051 10.792 2.660) 14.334 23.464 ( -0.419 1.787 2.445) 3.057 23.525 ( -1.197 3.399 -1.737) 4.000 23.721 ( 1.635 3.070 0.288) 3.490 23.997 ( -8.819 2.652 2.273) 9.486 24.083 ( -4.313 3.069 -0.778) 5.351 24.172 ( -2.521 3.478 7.256) 8.432 24.367 ( -3.349 0.348 0.957) 3.501 24.603 ( -4.098 -3.900 -0.006) 5.657 24.681 ( 7.401 -0.917 1.684) 7.645 24.800 ( -0.064 -3.018 -1.926) 3.581 25.233 ( 14.976 -4.330 -16.341) 22.584 ======================= Grid point 74 (28/60) ======================= q-point: ( 0.25 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 19.096 12.775 20.297) 30.656 1.590 ( 20.961 16.294 9.693) 28.263 1.910 ( 5.853 17.596 2.354) 18.693 2.077 ( 1.481 12.712 0.776) 12.821 2.489 ( 6.295 5.468 -16.673) 18.641 2.674 ( 18.045 15.164 -3.029) 23.765 2.787 ( 19.055 16.811 7.679) 26.546 2.955 ( -1.316 0.786 3.504) 3.824 3.164 ( -6.236 1.485 11.002) 12.733 3.239 ( -4.255 -3.720 3.345) 6.568 3.293 ( 16.643 8.340 7.374) 20.022 3.441 ( -1.050 -1.345 -1.912) 2.563 3.676 ( -4.759 -1.888 2.566) 5.727 3.683 ( 4.704 -2.356 -4.963) 7.233 3.744 ( -4.201 -2.284 -0.115) 4.783 3.873 ( -1.713 -2.561 3.253) 4.480 3.974 ( -0.063 -2.500 2.106) 3.269 3.998 ( -2.379 3.628 -1.714) 4.665 4.026 ( 0.626 -1.137 3.881) 4.093 4.174 ( -2.145 5.938 5.355) 8.278 4.329 ( 10.986 0.299 -12.179) 16.405 4.405 ( -0.304 -4.050 -6.989) 8.083 4.533 ( 5.262 0.942 4.945) 7.282 4.639 ( -0.179 4.268 -6.100) 7.447 4.674 ( -3.325 1.976 -6.902) 7.912 4.826 ( 1.485 -0.392 0.946) 1.804 4.894 ( -0.481 1.315 -4.519) 4.731 5.003 ( 5.462 -2.196 6.286) 8.612 5.074 ( 0.493 -1.654 2.368) 2.930 5.165 ( -0.440 2.250 10.011) 10.270 5.246 ( 3.375 -1.283 2.198) 4.227 5.366 ( 4.759 8.387 -0.986) 9.694 5.412 ( 7.227 0.298 0.549) 7.254 5.441 ( 3.959 0.517 0.749) 4.063 5.677 ( 6.981 12.783 0.011) 14.565 5.749 ( -3.610 -1.208 -3.829) 5.400 5.816 ( -2.365 4.560 0.745) 5.190 5.938 ( -0.036 0.581 -0.543) 0.796 5.959 ( -4.362 2.212 -4.458) 6.618 6.026 ( 2.707 -8.176 1.912) 8.822 6.156 ( -2.396 -6.383 -0.270) 6.823 6.212 ( -4.780 -1.760 0.840) 5.163 6.351 ( -1.720 2.729 2.479) 4.068 6.377 ( -2.027 4.295 -4.288) 6.399 6.456 ( 1.183 3.052 -6.436) 7.221 6.532 ( -4.342 0.541 1.697) 4.693 6.649 ( -0.064 3.175 4.221) 5.282 6.661 ( -0.722 -8.908 5.484) 10.485 6.750 ( 1.378 -1.337 4.892) 5.256 7.055 ( 4.617 -11.039 -4.782) 12.886 7.467 ( 3.506 -10.152 -6.307) 12.455 7.496 ( 4.188 -4.406 -2.975) 6.768 7.552 ( 3.172 -3.000 -2.676) 5.121 7.591 ( 3.459 -3.173 -6.395) 7.932 7.971 ( -2.470 -14.543 -0.470) 14.759 7.971 ( 0.654 -11.550 -1.777) 11.704 8.138 ( 4.982 -13.380 -3.791) 14.772 8.169 ( 4.236 -14.965 -2.539) 15.758 8.473 ( 6.595 0.031 9.204) 11.323 8.737 ( 0.311 -2.075 6.333) 6.671 8.787 ( -6.270 4.402 0.885) 7.712 9.102 ( 4.860 -13.948 -3.376) 15.151 9.517 ( -7.152 -2.520 5.213) 9.202 9.908 ( -7.318 -5.878 -5.016) 10.642 10.110 ( -3.100 8.937 7.279) 11.936 10.486 ( -12.872 13.929 -3.246) 19.242 10.606 ( -9.109 13.934 3.077) 16.929 10.850 ( -1.277 -0.412 6.312) 6.453 11.175 ( -2.847 15.521 -12.481) 20.119 11.356 ( -0.805 1.089 -7.447) 7.570 11.924 ( -4.197 -4.489 6.736) 9.118 12.263 ( 2.168 -1.970 6.422) 7.059 12.287 ( 4.010 1.315 5.493) 6.927 12.407 ( -3.804 -2.585 -6.062) 7.609 12.783 ( -6.150 -2.916 0.210) 6.810 13.174 ( 3.623 -1.193 -10.151) 10.843 13.434 ( 9.334 2.311 3.792) 10.337 13.546 ( -1.559 -1.938 9.200) 9.530 13.738 ( 8.023 6.085 -4.700) 11.113 14.047 ( -2.103 -1.369 -4.801) 5.417 22.364 ( 0.175 2.075 9.560) 9.784 22.487 ( -0.903 0.160 6.297) 6.363 22.906 ( -3.502 3.137 -7.345) 8.721 23.005 ( -1.287 0.803 -7.758) 7.905 23.212 ( -0.758 3.751 3.776) 5.376 23.453 ( -0.318 1.667 -2.315) 2.870 23.511 ( -1.045 0.813 3.231) 3.492 23.710 ( -2.009 3.034 5.448) 6.552 23.860 ( -6.536 -0.409 -2.262) 6.928 23.985 ( -3.932 4.853 -2.069) 6.579 24.155 ( -0.716 3.017 4.677) 5.612 24.321 ( -1.318 0.381 0.364) 1.419 24.505 ( -5.134 -2.611 0.116) 5.761 24.705 ( -3.983 0.982 -4.217) 5.883 24.869 ( 7.380 -0.939 5.063) 8.999 25.460 ( 7.958 -5.547 -11.943) 15.386 ======================= Grid point 75 (29/60) ======================= q-point: ( 0.38 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 9.480 14.534 5.243) 18.127 1.938 ( 14.319 12.515 10.114) 21.539 1.989 ( 4.825 12.430 4.557) 14.090 2.193 ( 11.855 7.739 5.416) 15.158 2.556 ( 3.357 5.225 -7.403) 9.663 2.690 ( -12.792 4.919 9.475) 16.662 2.943 ( 5.491 7.178 -4.908) 10.284 2.989 ( -9.455 0.923 0.486) 9.513 3.223 ( 7.465 5.333 6.324) 11.143 3.243 ( 5.440 1.159 5.102) 7.548 3.422 ( -2.635 -1.945 1.448) 3.581 3.532 ( -8.822 6.943 3.292) 11.699 3.565 ( -3.743 -0.779 3.954) 5.500 3.706 ( 3.493 6.352 1.114) 7.334 3.724 ( 14.811 6.057 4.281) 16.564 3.911 ( 0.692 -1.032 2.560) 2.846 3.940 ( 5.636 0.518 -4.996) 7.549 3.995 ( 1.514 0.815 -4.189) 4.528 4.098 ( 4.727 1.128 3.383) 5.921 4.215 ( 1.225 -1.694 -3.766) 4.307 4.395 ( -2.187 -1.675 -3.139) 4.176 4.444 ( -1.514 2.253 -2.540) 3.718 4.539 ( 0.961 -4.568 -2.476) 5.284 4.643 ( 1.368 -5.538 0.935) 5.781 4.720 ( 1.637 4.817 -9.003) 10.341 4.906 ( 5.943 3.086 1.208) 6.805 4.908 ( 4.157 1.728 0.494) 4.529 5.007 ( -2.275 -1.124 6.695) 7.160 5.155 ( 3.289 2.906 -3.441) 5.577 5.192 ( 2.962 -0.391 9.342) 9.808 5.271 ( 0.916 1.320 -5.429) 5.662 5.380 ( -3.005 7.804 -4.257) 9.384 5.399 ( -2.049 1.064 -1.539) 2.775 5.621 ( 1.383 1.125 0.102) 1.786 5.686 ( 1.980 -1.181 0.270) 2.321 5.765 ( -0.741 5.735 -0.541) 5.808 5.861 ( 5.079 3.378 6.015) 8.566 5.898 ( 4.049 -0.894 -2.138) 4.665 6.001 ( 1.157 -2.995 -0.279) 3.222 6.039 ( -5.850 -3.076 -1.562) 6.791 6.068 ( -0.450 -4.099 -2.624) 4.887 6.163 ( -0.972 -4.259 -2.554) 5.060 6.300 ( -2.200 1.439 0.910) 2.782 6.350 ( 0.761 3.305 0.174) 3.396 6.420 ( -2.815 5.742 -5.963) 8.744 6.566 ( 5.161 8.114 5.642) 11.149 6.668 ( 0.968 -4.714 8.921) 10.136 6.676 ( 2.313 2.660 -0.168) 3.529 6.781 ( 0.571 -2.500 6.939) 7.398 7.144 ( 4.060 -7.284 -4.268) 9.368 7.511 ( 1.029 -12.927 -8.594) 15.557 7.539 ( 0.004 -15.310 -1.826) 15.419 7.592 ( 1.201 -11.147 -1.146) 11.270 7.665 ( 2.900 -6.840 -6.563) 9.913 7.923 ( -1.887 -9.733 0.128) 9.915 8.005 ( 2.312 -3.664 -4.404) 6.178 8.207 ( 2.050 -14.178 -3.710) 14.798 8.238 ( 2.369 -13.155 -3.132) 13.729 8.503 ( -2.027 3.932 2.056) 4.878 8.657 ( -5.697 6.932 2.491) 9.312 8.769 ( 1.887 0.084 10.586) 10.753 9.111 ( -2.038 -4.313 -3.633) 5.996 9.383 ( -5.570 -1.937 5.108) 7.802 9.767 ( -5.937 -4.024 -4.873) 8.671 10.045 ( -2.743 6.572 5.661) 9.097 10.327 ( -3.917 4.363 -2.426) 6.345 10.490 ( -2.966 15.161 4.870) 16.198 10.835 ( -0.328 -2.078 5.674) 6.051 11.123 ( -2.064 15.316 -10.648) 18.768 11.341 ( -0.549 -3.397 -8.743) 9.396 11.864 ( -1.827 -4.632 6.772) 8.406 12.272 ( 0.053 -4.671 5.782) 7.433 12.321 ( -0.914 -4.091 -4.907) 6.454 12.420 ( 3.947 3.169 4.875) 7.027 12.638 ( -7.246 0.317 1.295) 7.368 13.212 ( 0.588 1.415 -9.068) 9.196 13.505 ( -0.815 -1.567 9.472) 9.635 13.603 ( 5.576 1.723 3.546) 6.829 13.872 ( 5.036 4.413 -3.550) 7.579 14.005 ( -1.902 -1.396 -4.710) 5.267 22.385 ( 1.690 1.703 7.093) 7.488 22.463 ( -1.547 0.313 6.076) 6.278 22.857 ( -1.642 1.121 -5.462) 5.813 22.985 ( -0.399 0.649 -9.406) 9.437 23.244 ( 3.436 0.196 3.196) 4.697 23.437 ( -3.268 -1.495 4.310) 5.611 23.487 ( 0.744 1.322 -2.896) 3.269 23.658 ( -4.250 5.263 4.356) 8.045 23.723 ( -4.786 -1.580 -1.446) 5.243 23.949 ( -0.390 4.524 -2.978) 5.430 24.135 ( -1.035 1.224 4.343) 4.630 24.306 ( -0.332 1.872 -0.018) 1.902 24.419 ( -3.137 -1.334 0.484) 3.444 24.635 ( -2.537 3.221 -3.941) 5.687 24.994 ( 4.539 -1.220 5.678) 7.371 25.571 ( 3.473 -4.984 -9.317) 11.123 ======================= Grid point 76 (30/60) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 0.000 16.531 0.636) 16.543 2.014 ( 0.000 13.768 -1.925) 13.902 2.214 ( 0.000 5.224 19.672) 20.354 2.416 ( 0.000 7.165 10.872) 13.021 2.430 ( -0.000 6.333 4.795) 7.944 2.619 ( -0.000 3.546 -4.027) 5.366 2.816 ( 0.000 0.214 -0.743) 0.773 3.049 ( -0.000 5.903 -1.070) 5.999 3.195 ( 0.000 -0.263 0.568) 0.626 3.360 ( 0.000 13.529 4.558) 14.276 3.397 ( 0.000 -1.490 4.424) 4.668 3.415 ( 0.000 8.374 5.253) 9.885 3.450 ( -0.000 -5.208 -2.211) 5.658 3.776 ( 0.000 0.623 8.091) 8.115 3.876 ( 0.000 3.483 -5.872) 6.827 3.973 ( -0.000 0.540 -1.248) 1.360 4.013 ( -0.000 -5.796 -2.371) 6.262 4.081 ( -0.000 10.831 2.349) 11.083 4.197 ( -0.000 4.903 -2.061) 5.318 4.201 ( 0.000 -0.682 -3.133) 3.206 4.291 ( -0.000 -5.676 0.458) 5.695 4.391 ( 0.000 7.377 -3.165) 8.027 4.597 ( 0.000 -8.364 -5.356) 9.932 4.643 ( 0.000 -10.269 4.071) 11.046 4.729 ( 0.000 5.215 -7.714) 9.312 4.954 ( 0.000 -0.295 10.387) 10.391 4.965 ( -0.000 1.814 -1.349) 2.261 5.014 ( 0.000 2.835 5.639) 6.311 5.181 ( 0.000 5.574 -3.751) 6.719 5.233 ( -0.000 0.226 2.440) 2.451 5.295 ( 0.000 -0.041 -8.504) 8.504 5.319 ( -0.000 9.529 0.483) 9.541 5.365 ( 0.000 0.579 -4.740) 4.776 5.604 ( 0.000 1.598 1.157) 1.973 5.688 ( 0.000 2.262 -2.301) 3.227 5.827 ( 0.000 3.970 4.591) 6.069 5.911 ( 0.000 -8.516 -0.598) 8.537 5.913 ( -0.000 1.741 8.187) 8.370 5.970 ( 0.000 6.341 -0.065) 6.341 6.007 ( 0.000 -9.579 -6.647) 11.659 6.095 ( -0.000 -2.296 -7.191) 7.548 6.127 ( 0.000 -2.299 -4.710) 5.241 6.280 ( 0.000 0.926 1.826) 2.047 6.374 ( -0.000 5.016 -1.307) 5.183 6.389 ( 0.000 6.890 -2.814) 7.442 6.637 ( 0.000 11.281 11.320) 15.982 6.685 ( 0.000 -3.461 10.063) 10.642 6.720 ( 0.000 0.521 -5.144) 5.170 6.767 ( -0.000 -3.843 9.211) 9.980 7.194 ( 0.000 -6.778 -3.833) 7.786 7.519 ( -0.000 -11.573 -9.526) 14.990 7.533 ( 0.000 -22.901 -0.401) 22.905 7.597 ( 0.000 -19.549 -1.335) 19.594 7.691 ( 0.000 -7.797 -7.799) 11.028 7.904 ( 0.000 -5.214 0.318) 5.224 8.035 ( 0.000 0.360 -5.950) 5.961 8.224 ( 0.000 -12.270 -3.535) 12.769 8.260 ( 0.000 -11.240 -3.618) 11.808 8.468 ( 0.000 5.122 1.776) 5.421 8.598 ( 0.000 6.582 3.492) 7.450 8.787 ( 0.000 1.412 10.265) 10.361 9.083 ( 0.000 -1.261 -3.488) 3.709 9.323 ( 0.000 -1.648 5.098) 5.358 9.704 ( 0.000 -3.103 -4.720) 5.649 10.017 ( -0.000 5.235 5.256) 7.418 10.293 ( 0.000 1.290 -2.584) 2.888 10.465 ( 0.000 15.405 5.670) 16.415 10.833 ( 0.000 -3.160 5.925) 6.715 11.101 ( 0.000 16.411 -10.599) 19.536 11.336 ( 0.000 -5.917 -9.640) 11.311 11.847 ( 0.000 -4.719 6.878) 8.341 12.273 ( 0.000 -5.169 5.124) 7.279 12.310 ( 0.000 -4.546 -6.504) 7.935 12.488 ( 0.000 3.140 11.173) 11.606 12.534 ( -0.000 1.254 -2.364) 2.676 13.215 ( 0.000 2.292 -8.074) 8.393 13.496 ( 0.000 -0.912 8.941) 8.988 13.661 ( 0.000 1.300 3.438) 3.676 13.927 ( -0.000 4.470 -3.250) 5.527 13.981 ( 0.000 -1.960 -4.683) 5.076 22.417 ( -0.000 1.139 6.770) 6.865 22.433 ( 0.000 0.504 5.518) 5.541 22.840 ( 0.000 0.842 -4.340) 4.421 22.984 ( 0.000 0.036 -11.402) 11.402 23.332 ( 0.000 -0.068 2.652) 2.653 23.342 ( -0.000 -3.933 6.598) 7.681 23.543 ( 0.000 2.507 -1.454) 2.898 23.554 ( -0.000 3.098 -3.460) 4.644 23.692 ( 0.000 1.212 3.552) 3.753 23.948 ( -0.000 4.025 -2.770) 4.886 24.123 ( -0.000 0.395 4.253) 4.271 24.303 ( -0.000 2.244 -0.329) 2.268 24.387 ( 0.000 -0.519 0.792) 0.947 24.609 ( -0.000 3.969 -3.771) 5.475 25.040 ( 0.000 -1.380 5.811) 5.972 25.605 ( 0.000 -4.812 -8.546) 9.808 ======================= Grid point 81 (31/60) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.000 29.397 8.874) 30.707 1.486 ( 0.000 23.528 19.131) 30.325 2.191 ( 0.000 18.005 0.822) 18.023 2.329 ( 0.000 15.238 -16.029) 22.117 2.399 ( 0.000 19.354 -1.621) 19.422 2.695 ( 0.000 28.374 -1.673) 28.423 2.707 ( 0.000 -10.244 3.582) 10.852 2.937 ( 0.000 26.827 -4.782) 27.250 3.138 ( 0.000 -9.069 -6.102) 10.931 3.229 ( 0.000 -2.796 2.260) 3.595 3.370 ( 0.000 -7.161 -1.442) 7.304 3.431 ( 0.000 -2.752 2.700) 3.855 3.486 ( 0.000 -6.489 3.086) 7.186 3.566 ( 0.000 -0.448 0.186) 0.485 3.691 ( 0.000 2.045 2.472) 3.208 3.723 ( 0.000 3.122 13.175) 13.540 3.945 ( 0.000 0.665 12.138) 12.156 3.994 ( 0.000 -1.713 8.911) 9.074 4.121 ( 0.000 3.270 -1.718) 3.693 4.219 ( 0.000 -1.960 -6.564) 6.850 4.409 ( 0.000 -3.523 8.745) 9.428 4.436 ( 0.000 4.006 2.415) 4.678 4.600 ( 0.000 5.003 -4.103) 6.470 4.624 ( 0.000 4.019 -3.188) 5.130 4.669 ( 0.000 1.517 1.384) 2.053 4.696 ( 0.000 -2.052 3.666) 4.201 4.924 ( 0.000 4.501 -6.799) 8.154 4.968 ( 0.000 2.047 3.179) 3.781 5.051 ( 0.000 5.343 -3.847) 6.584 5.139 ( 0.000 3.694 -2.160) 4.279 5.295 ( 0.000 -2.283 -3.370) 4.070 5.367 ( 0.000 12.413 1.847) 12.550 5.395 ( 0.000 3.790 0.322) 3.803 5.523 ( 0.000 3.573 -0.689) 3.639 5.761 ( 0.000 -9.364 13.481) 16.414 5.843 ( 0.000 0.801 3.989) 4.068 5.864 ( 0.000 -0.885 0.915) 1.273 5.929 ( 0.000 -2.761 -1.031) 2.947 5.959 ( 0.000 4.663 1.210) 4.818 6.044 ( 0.000 7.337 4.459) 8.586 6.126 ( 0.000 -13.977 3.764) 14.475 6.269 ( 0.000 -1.460 -8.512) 8.637 6.278 ( 0.000 8.233 -4.652) 9.456 6.422 ( 0.000 -0.761 -2.502) 2.615 6.461 ( 0.000 8.396 3.157) 8.970 6.498 ( 0.000 7.772 3.037) 8.344 6.628 ( 0.000 -13.476 -4.391) 14.173 6.699 ( 0.000 -5.902 -7.982) 9.926 6.981 ( 0.000 -7.053 -3.695) 7.963 7.061 ( 0.000 -1.462 -2.528) 2.921 7.128 ( 0.000 -1.041 -4.569) 4.687 7.264 ( 0.000 -5.866 -2.430) 6.349 7.328 ( 0.000 -5.770 -4.743) 7.469 7.433 ( 0.000 -1.440 -2.725) 3.082 7.547 ( 0.000 -24.372 -2.340) 24.484 7.639 ( 0.000 -19.425 1.701) 19.499 7.679 ( 0.000 -12.911 -0.014) 12.911 7.717 ( 0.000 -9.291 -1.005) 9.346 8.026 ( 0.000 -7.669 10.614) 13.095 8.090 ( 0.000 -17.756 4.910) 18.423 8.940 ( 0.000 7.278 4.311) 8.459 9.062 ( 0.000 9.037 -1.373) 9.141 9.570 ( 0.000 -8.587 4.464) 9.678 9.870 ( 0.000 -13.321 -3.503) 13.774 10.481 ( 0.000 17.270 8.800) 19.382 10.890 ( 0.000 1.599 7.387) 7.558 11.201 ( 0.000 15.633 1.601) 15.714 11.464 ( 0.000 13.763 -3.345) 14.164 11.486 ( 0.000 5.559 -8.615) 10.253 11.619 ( 0.000 5.568 -24.920) 25.534 11.947 ( 0.000 -7.969 6.070) 10.017 12.167 ( 0.000 2.062 3.021) 3.657 12.392 ( 0.000 -6.121 13.756) 15.056 12.412 ( 0.000 1.221 -3.757) 3.950 12.530 ( 0.000 0.901 -6.121) 6.187 12.892 ( 0.000 -4.713 -6.387) 7.938 13.256 ( 0.000 4.201 6.718) 7.924 13.508 ( 0.000 -5.585 9.376) 10.913 13.727 ( 0.000 9.091 -7.809) 11.984 14.049 ( 0.000 -2.721 -5.468) 6.107 22.423 ( 0.000 2.596 11.475) 11.765 22.504 ( 0.000 0.043 6.384) 6.384 23.019 ( 0.000 0.059 -6.853) 6.853 23.046 ( 0.000 -1.478 -5.336) 5.537 23.516 ( 0.000 2.847 1.742) 3.337 23.574 ( 0.000 1.673 -0.299) 1.700 23.620 ( 0.000 2.879 -1.207) 3.122 23.838 ( 0.000 7.750 -8.244) 11.315 24.159 ( 0.000 4.457 0.569) 4.494 24.209 ( 0.000 5.127 -0.784) 5.186 24.288 ( 0.000 -3.607 11.198) 11.765 24.458 ( 0.000 0.730 3.174) 3.257 24.509 ( 0.000 -4.573 0.823) 4.647 24.577 ( 0.000 -5.133 -0.631) 5.172 24.692 ( 0.000 5.961 -2.844) 6.604 25.014 ( 0.000 -3.473 -11.470) 11.984 ======================= Grid point 82 (32/60) ======================= q-point: ( 0.12 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 10.605 22.452 16.293) 29.699 1.634 ( 15.794 25.428 8.806) 31.203 2.249 ( 4.880 19.660 -0.070) 20.257 2.390 ( 0.210 17.055 -3.724) 17.458 2.488 ( 11.705 14.009 -14.913) 23.572 2.763 ( 6.339 2.007 -0.221) 6.653 2.802 ( 8.333 9.524 -1.193) 12.711 2.947 ( 2.496 16.978 1.099) 17.196 3.167 ( -1.434 -4.278 -0.634) 4.556 3.225 ( 4.706 5.300 0.407) 7.100 3.383 ( -1.329 0.401 0.910) 1.660 3.420 ( 0.007 -5.520 -3.758) 6.678 3.497 ( 2.321 -4.135 6.285) 7.873 3.642 ( 1.822 -5.678 1.430) 6.132 3.702 ( 5.596 0.030 1.344) 5.755 3.708 ( 0.400 3.743 9.585) 10.298 3.964 ( -1.984 -3.645 7.803) 8.838 4.009 ( 0.023 -0.035 12.425) 12.425 4.109 ( -0.329 1.972 0.675) 2.110 4.186 ( 0.154 0.466 -3.455) 3.490 4.280 ( -4.719 0.525 6.080) 7.715 4.447 ( -0.540 1.604 -2.782) 3.256 4.597 ( -1.275 3.640 5.886) 7.037 4.684 ( 2.813 -0.344 4.370) 5.209 4.728 ( 5.702 3.433 -7.998) 10.405 4.789 ( 6.601 2.397 -3.955) 8.060 4.887 ( -3.150 3.858 -8.211) 9.604 4.986 ( -0.678 7.445 -2.436) 7.862 5.084 ( 6.499 1.617 3.119) 7.388 5.153 ( -1.226 0.868 -0.016) 1.503 5.275 ( 1.662 1.702 -0.898) 2.542 5.339 ( -2.291 10.626 5.797) 12.319 5.426 ( 2.393 2.910 -3.764) 5.326 5.498 ( -1.851 3.338 -0.674) 3.876 5.770 ( 1.366 -5.474 2.046) 6.001 5.795 ( -2.847 -2.241 6.650) 7.573 5.887 ( -2.631 2.106 1.914) 3.876 5.920 ( 0.781 -3.399 1.289) 3.718 6.008 ( 2.368 2.375 -1.060) 3.518 6.030 ( -0.675 5.933 3.803) 7.079 6.141 ( -0.696 -0.941 -1.647) 2.020 6.207 ( 0.490 -11.686 0.359) 11.701 6.299 ( -6.122 1.249 0.143) 6.249 6.401 ( 5.826 5.909 -6.306) 10.423 6.467 ( 0.575 7.620 0.386) 7.652 6.566 ( 2.167 1.998 0.006) 2.947 6.619 ( -1.056 -9.840 -0.796) 9.928 6.666 ( -4.217 -3.381 -1.684) 5.661 6.823 ( -4.607 2.853 -4.443) 7.008 6.873 ( -8.396 -0.101 -3.428) 9.069 7.197 ( 2.670 -11.050 -3.973) 12.043 7.377 ( -2.189 -8.174 -3.466) 9.145 7.441 ( 7.729 -5.374 -3.406) 10.011 7.469 ( 8.150 -1.340 -3.593) 9.007 7.560 ( 1.659 -21.684 -0.695) 21.759 7.657 ( 0.668 -14.284 0.029) 14.300 7.695 ( 2.431 -17.149 0.160) 17.321 7.772 ( 3.156 -13.146 -3.318) 13.921 8.153 ( 11.305 -8.362 10.782) 17.720 8.272 ( 15.844 -20.089 2.057) 25.668 8.917 ( -2.088 6.742 4.462) 8.350 9.037 ( -2.309 9.173 -1.504) 9.578 9.528 ( -4.025 -8.117 4.524) 10.127 9.834 ( -3.526 -12.541 -3.556) 13.504 10.455 ( -2.633 16.595 8.210) 18.701 10.870 ( -1.918 1.198 6.685) 7.057 11.098 ( -8.873 16.036 1.505) 18.389 11.237 ( -19.703 13.298 -4.468) 24.187 11.428 ( -5.567 3.597 -9.164) 11.310 11.576 ( -1.991 11.220 -18.593) 21.808 11.896 ( -5.037 -8.085 5.819) 11.162 12.216 ( 2.956 0.160 3.419) 4.523 12.258 ( -2.025 0.989 10.461) 10.702 12.418 ( -3.254 -4.332 -4.250) 6.886 12.713 ( 8.596 -0.301 -1.608) 8.751 12.981 ( 7.728 -4.430 -7.845) 11.870 13.325 ( 6.226 3.055 6.176) 9.286 13.501 ( -0.474 -4.557 9.285) 10.354 13.760 ( 3.411 7.709 -6.813) 10.839 14.037 ( -1.101 -2.695 -5.420) 6.152 22.420 ( -0.259 2.796 10.436) 10.807 22.501 ( -0.298 0.034 6.465) 6.472 23.010 ( -2.298 -0.404 -5.099) 5.607 23.022 ( -0.918 -0.508 -7.597) 7.669 23.465 ( -7.776 4.272 0.123) 8.873 23.527 ( -1.979 3.814 2.541) 4.992 23.575 ( -2.496 2.011 -1.475) 3.529 23.819 ( -1.723 4.789 -5.142) 7.235 24.047 ( -9.113 2.172 3.009) 9.840 24.167 ( -3.707 5.056 -1.154) 6.375 24.256 ( -1.500 4.082 5.520) 7.028 24.363 ( -3.004 -0.325 2.004) 3.625 24.511 ( -3.456 -4.655 0.250) 5.803 24.653 ( 8.515 -2.083 2.483) 9.111 24.782 ( 2.280 1.926 -2.818) 4.105 25.129 ( 10.052 -5.816 -10.455) 15.626 ======================= Grid point 83 (33/60) ======================= q-point: ( 0.25 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 15.471 19.322 13.782) 28.331 1.965 ( 15.785 19.945 5.398) 26.002 2.330 ( 1.471 20.827 -1.238) 20.915 2.391 ( 1.360 16.395 -1.169) 16.493 2.669 ( 4.450 11.126 -14.934) 19.147 2.876 ( 2.879 1.403 -0.054) 3.203 2.931 ( 4.353 -1.500 -5.988) 7.553 3.105 ( 0.660 -5.627 1.598) 5.886 3.136 ( 7.724 5.896 5.202) 11.022 3.248 ( -1.898 9.626 9.301) 13.519 3.384 ( -1.447 -4.096 -6.909) 8.162 3.531 ( 15.808 8.960 2.614) 18.357 3.560 ( 0.106 -5.796 2.104) 6.167 3.678 ( 0.422 2.605 5.140) 5.778 3.699 ( 4.790 -3.053 -1.066) 5.780 3.815 ( -3.632 -1.168 9.395) 10.140 3.878 ( -1.207 -3.667 4.430) 5.877 4.017 ( 4.641 1.746 9.920) 11.090 4.115 ( 1.445 2.454 2.034) 3.499 4.242 ( 4.751 0.819 7.936) 9.286 4.331 ( 1.565 -1.284 -3.560) 4.095 4.392 ( 0.545 4.537 -7.440) 8.731 4.606 ( 1.114 7.292 6.690) 9.959 4.734 ( 1.544 5.337 -4.063) 6.883 4.789 ( -2.438 2.940 0.254) 3.828 4.850 ( 6.563 5.849 -9.321) 12.812 4.900 ( 0.553 1.737 -4.101) 4.488 5.013 ( 6.063 2.925 -1.663) 6.934 5.063 ( -4.835 0.641 3.283) 5.880 5.247 ( 6.977 1.719 1.619) 7.366 5.306 ( -0.093 11.348 5.853) 12.769 5.408 ( 7.857 -1.898 -1.522) 8.225 5.455 ( -1.346 -0.358 -4.768) 4.967 5.475 ( 1.927 2.974 -5.085) 6.197 5.742 ( -2.102 1.486 6.384) 6.883 5.783 ( -0.912 -7.660 2.748) 8.189 5.828 ( -2.046 1.328 2.091) 3.212 5.898 ( -2.612 -4.049 2.415) 5.389 5.977 ( -5.573 0.370 -2.569) 6.148 6.043 ( 1.608 1.671 -1.812) 2.943 6.107 ( 0.866 5.408 -1.475) 5.672 6.212 ( -3.412 -0.347 -1.213) 3.638 6.271 ( 3.558 -6.725 3.621) 8.426 6.428 ( -2.865 1.819 0.219) 3.401 6.533 ( 0.202 8.110 -2.744) 8.564 6.550 ( 2.192 2.892 -4.371) 5.681 6.564 ( -1.212 -5.976 -0.109) 6.099 6.653 ( 2.847 -1.943 2.924) 4.520 6.810 ( 1.710 4.792 0.317) 5.097 6.852 ( 3.753 -2.953 -4.619) 6.643 7.234 ( 1.140 -10.972 -3.389) 11.539 7.350 ( -0.638 -12.755 -2.792) 13.072 7.475 ( -3.601 -7.072 -0.270) 7.941 7.544 ( 0.415 -5.586 -5.280) 7.697 7.670 ( 4.967 -9.816 0.365) 11.007 7.707 ( 6.223 -9.103 -0.624) 11.044 7.756 ( 3.914 -20.254 -0.692) 20.640 7.836 ( 3.795 -16.250 -5.478) 17.563 8.394 ( 10.844 -9.113 8.273) 16.403 8.557 ( 10.119 -19.174 -0.471) 21.685 8.865 ( -2.999 4.518 4.704) 7.179 8.985 ( -2.252 7.893 -1.844) 8.413 9.422 ( -6.227 -7.055 4.643) 10.493 9.740 ( -5.459 -10.728 -3.703) 12.594 10.374 ( -5.308 15.088 6.389) 17.224 10.803 ( -9.814 9.449 -0.444) 13.631 10.848 ( -10.536 5.908 2.228) 12.283 10.933 ( -7.399 17.025 3.235) 18.843 11.305 ( -5.928 -0.634 -8.095) 10.053 11.532 ( -2.773 12.885 -15.111) 20.052 11.791 ( -4.626 -8.413 5.999) 11.321 12.219 ( -0.873 -1.138 7.277) 7.417 12.245 ( -2.144 -5.948 -1.783) 6.569 12.414 ( 2.878 2.401 4.858) 6.136 12.763 ( -2.199 1.581 -1.709) 3.202 13.137 ( 6.487 -3.103 -8.784) 11.352 13.453 ( 3.909 -0.530 7.733) 8.681 13.512 ( 3.567 -0.865 6.840) 7.763 13.853 ( 5.254 4.722 -5.092) 8.708 14.009 ( -1.574 -2.133 -5.232) 5.865 22.417 ( 0.069 2.722 8.320) 8.754 22.490 ( -0.810 0.063 6.453) 6.504 22.941 ( -3.647 0.884 -5.193) 6.407 23.009 ( -0.903 -0.652 -8.538) 8.610 23.308 ( -5.712 4.964 3.574) 8.369 23.489 ( -3.188 0.075 3.449) 4.697 23.528 ( -1.402 2.541 -3.707) 4.708 23.777 ( -2.521 1.278 -2.604) 3.843 23.881 ( -7.349 3.428 3.303) 8.756 24.091 ( -3.240 5.461 -2.028) 6.666 24.191 ( -3.925 -0.858 2.944) 4.981 24.352 ( -0.470 1.633 -1.350) 2.170 24.456 ( -1.323 0.187 3.511) 3.757 24.764 ( 0.321 4.830 -3.522) 5.986 24.835 ( 6.096 -2.185 4.077) 7.652 25.316 ( 7.695 -8.318 -8.508) 14.170 ======================= Grid point 84 (34/60) ======================= q-point: ( 0.38 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 14.632 16.100 9.270) 23.648 2.243 ( 11.029 13.994 1.953) 17.924 2.322 ( -0.018 18.736 0.735) 18.750 2.447 ( 3.764 16.633 -0.363) 17.058 2.715 ( 1.482 9.965 -8.107) 12.931 2.809 ( -8.338 5.867 5.020) 11.364 2.919 ( -5.526 -3.190 -1.885) 6.654 3.135 ( 0.769 5.351 -7.013) 8.855 3.196 ( 3.752 -5.789 1.329) 7.026 3.278 ( -0.386 0.183 7.956) 7.968 3.337 ( -2.050 -5.697 -1.544) 6.248 3.540 ( -2.734 -3.476 6.417) 7.793 3.658 ( -4.501 3.744 9.543) 11.196 3.743 ( 6.788 -4.197 -0.396) 7.990 3.793 ( 2.808 -5.721 -4.884) 8.029 3.829 ( 5.349 -0.606 8.240) 9.843 3.981 ( 10.938 3.971 3.302) 12.096 4.059 ( -2.270 5.082 0.727) 5.613 4.167 ( 2.842 5.159 6.115) 8.490 4.295 ( 2.476 -0.083 -1.753) 3.035 4.389 ( 8.269 5.106 0.860) 9.756 4.459 ( -0.821 1.841 1.335) 2.418 4.582 ( -2.357 10.948 -3.726) 11.802 4.717 ( -1.971 14.460 -2.573) 14.819 4.784 ( 0.762 2.196 -3.115) 3.886 4.938 ( 4.206 1.372 1.073) 4.553 4.995 ( 1.563 3.762 6.849) 7.969 5.015 ( 5.303 3.500 -2.229) 6.733 5.168 ( 7.087 0.387 -2.370) 7.482 5.297 ( -0.438 7.009 -1.244) 7.132 5.338 ( 1.657 5.554 -2.993) 6.523 5.423 ( -1.020 1.818 -0.860) 2.255 5.434 ( -2.723 -3.115 -10.326) 11.124 5.612 ( 7.793 -3.099 0.846) 8.429 5.690 ( -3.022 -0.571 4.808) 5.708 5.759 ( -0.346 -5.951 4.346) 7.377 5.807 ( -1.407 -1.510 3.576) 4.129 5.839 ( -2.109 -4.751 1.232) 5.342 5.911 ( -1.466 -0.965 2.366) 2.946 6.057 ( -0.018 -2.697 -2.829) 3.909 6.104 ( -2.891 0.611 -0.817) 3.066 6.175 ( 0.840 5.064 -5.672) 7.650 6.331 ( 2.607 5.545 2.523) 6.626 6.397 ( 0.853 -2.340 -1.196) 2.763 6.511 ( 0.103 6.885 -3.325) 7.646 6.555 ( 0.395 -6.502 4.968) 8.193 6.665 ( 5.081 2.447 -5.806) 8.094 6.703 ( 1.842 -0.881 3.949) 4.445 6.871 ( 4.308 6.079 1.667) 7.635 6.936 ( 3.767 -4.509 -2.264) 6.297 7.238 ( -0.907 -9.872 -3.051) 10.372 7.312 ( -3.952 -9.670 -2.530) 10.748 7.358 ( -6.778 -11.675 -0.275) 13.503 7.527 ( -0.920 -5.179 -4.878) 7.174 7.759 ( 4.283 -8.499 0.308) 9.522 7.803 ( 2.632 -17.122 -0.958) 17.350 7.862 ( 5.061 -17.727 -0.660) 18.447 7.925 ( 4.845 -8.528 -6.898) 11.991 8.524 ( 1.815 -6.426 2.715) 7.209 8.677 ( 3.492 -12.523 3.753) 13.532 8.797 ( -3.570 4.744 4.277) 7.317 8.968 ( 0.178 0.925 -2.360) 2.541 9.304 ( -4.873 -6.037 4.751) 9.098 9.638 ( -4.248 -8.884 -3.873) 10.581 10.268 ( -4.504 13.933 4.551) 15.334 10.556 ( -8.760 15.351 -2.869) 17.906 10.777 ( -2.069 -3.029 4.715) 5.974 10.840 ( -2.430 17.765 4.586) 18.507 11.215 ( -2.925 -5.653 -7.931) 10.170 11.470 ( -2.950 14.454 -13.199) 19.795 11.725 ( -2.013 -9.010 6.043) 11.034 12.196 ( -1.477 -7.569 -6.739) 10.241 12.204 ( -1.073 -1.353 8.110) 8.292 12.476 ( 2.777 0.895 9.572) 10.007 12.684 ( -4.502 5.274 -1.956) 7.205 13.223 ( 2.408 -1.484 -8.447) 8.908 13.475 ( 0.314 -0.707 8.796) 8.830 13.620 ( 4.712 -0.433 4.695) 6.666 13.936 ( 2.137 1.186 -4.353) 4.992 13.989 ( 0.259 0.469 -4.668) 4.699 22.424 ( 0.683 1.890 6.717) 7.011 22.469 ( -1.259 0.251 6.184) 6.316 22.883 ( -1.945 1.463 -4.898) 5.469 22.987 ( -1.032 -0.719 -9.444) 9.528 23.255 ( 0.007 1.158 4.859) 4.995 23.398 ( -5.160 -2.256 4.396) 7.144 23.529 ( 1.260 2.490 -5.124) 5.835 23.694 ( -5.611 -1.103 -4.141) 7.061 23.788 ( -1.767 6.658 5.543) 8.842 24.048 ( -1.127 5.035 -2.514) 5.740 24.126 ( -2.447 -2.379 2.990) 4.537 24.318 ( -2.028 -2.580 -2.835) 4.337 24.461 ( 0.910 7.319 4.268) 8.521 24.753 ( -0.678 8.557 -3.611) 9.312 24.945 ( 4.043 -3.843 5.079) 7.544 25.427 ( 3.559 -9.000 -7.269) 12.104 ======================= Grid point 85 (35/60) ======================= q-point: (-0.50 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -0.000 17.876 -1.104) 17.911 2.360 ( 0.000 18.809 -1.890) 18.904 2.377 ( -0.000 10.457 7.917) 13.116 2.584 ( 0.000 7.979 8.602) 11.733 2.613 ( -0.000 11.516 1.807) 11.657 2.726 ( -0.000 7.214 -4.563) 8.536 2.844 ( 0.000 2.966 -1.453) 3.303 3.149 ( -0.000 -2.600 -0.931) 2.762 3.157 ( 0.000 2.942 -6.374) 7.020 3.330 ( 0.000 -5.055 -0.315) 5.065 3.342 ( 0.000 -5.069 9.617) 10.871 3.475 ( -0.000 -2.121 8.869) 9.119 3.628 ( -0.000 1.118 0.596) 1.267 3.745 ( 0.000 -3.090 9.522) 10.011 3.867 ( 0.000 -6.757 0.562) 6.780 3.946 ( -0.000 2.173 -4.455) 4.957 3.947 ( 0.000 3.631 -5.921) 6.946 4.141 ( -0.000 -3.239 4.241) 5.336 4.207 ( 0.000 2.794 7.614) 8.110 4.328 ( 0.000 2.732 5.763) 6.378 4.425 ( 0.000 -0.404 3.116) 3.142 4.472 ( 0.000 3.747 -7.164) 8.084 4.612 ( 0.000 9.980 -7.473) 12.468 4.640 ( -0.000 24.233 0.564) 24.240 4.817 ( 0.000 5.306 -3.337) 6.269 4.980 ( 0.000 2.947 7.487) 8.046 4.999 ( 0.000 2.343 2.532) 3.450 5.113 ( 0.000 6.245 4.960) 7.975 5.227 ( 0.000 -0.562 0.494) 0.748 5.286 ( 0.000 2.853 -15.468) 15.729 5.356 ( 0.000 6.347 1.093) 6.441 5.391 ( -0.000 -2.421 -9.689) 9.987 5.424 ( 0.000 5.386 -0.903) 5.462 5.653 ( 0.000 -3.722 3.547) 5.141 5.698 ( 0.000 -6.583 -0.800) 6.631 5.771 ( 0.000 -4.520 6.525) 7.938 5.772 ( -0.000 1.086 0.221) 1.108 5.831 ( 0.000 -2.127 1.341) 2.515 5.877 ( 0.000 -3.937 8.677) 9.528 6.062 ( -0.000 -3.737 -4.125) 5.566 6.075 ( 0.000 0.515 -2.084) 2.147 6.173 ( 0.000 0.226 -5.580) 5.584 6.374 ( -0.000 13.901 -0.784) 13.923 6.414 ( 0.000 -4.988 -0.511) 5.014 6.522 ( 0.000 8.749 -4.376) 9.782 6.557 ( 0.000 -9.708 7.013) 11.976 6.717 ( -0.000 -1.010 -8.332) 8.393 6.727 ( 0.000 1.115 8.141) 8.217 6.956 ( -0.000 17.205 5.930) 18.199 6.964 ( 0.000 -11.823 -4.399) 12.615 7.212 ( 0.000 -10.090 -0.909) 10.131 7.237 ( 0.000 -11.576 -0.216) 11.578 7.286 ( 0.000 -10.251 -5.801) 11.779 7.520 ( 0.000 -8.110 -4.945) 9.499 7.814 ( 0.000 -1.604 0.683) 1.744 7.823 ( 0.000 -23.507 -1.883) 23.582 7.911 ( 0.000 -20.459 -1.117) 20.490 7.988 ( 0.000 -4.073 -6.647) 7.795 8.525 ( -0.000 -4.566 1.154) 4.710 8.714 ( -0.000 -11.130 5.421) 12.380 8.755 ( -0.000 6.022 4.444) 7.484 8.971 ( 0.000 -1.311 -2.789) 3.082 9.252 ( 0.000 -5.594 4.814) 7.380 9.592 ( 0.000 -8.052 -3.954) 8.971 10.220 ( -0.000 13.468 3.970) 14.041 10.470 ( 0.000 14.152 -2.622) 14.393 10.756 ( 0.000 -4.229 4.499) 6.175 10.817 ( 0.000 18.224 4.996) 18.897 11.187 ( 0.000 -8.339 -8.293) 11.761 11.437 ( 0.000 15.599 -12.384) 19.917 11.706 ( 0.000 -9.178 6.051) 10.993 12.180 ( 0.000 -8.447 -8.638) 12.082 12.194 ( 0.000 -1.089 8.956) 9.022 12.511 ( 0.000 -1.769 13.023) 13.143 12.627 ( -0.000 8.429 -4.193) 9.414 13.245 ( 0.000 -0.769 -8.094) 8.131 13.479 ( 0.000 -0.178 8.303) 8.305 13.669 ( 0.000 -0.948 4.565) 4.663 13.946 ( -0.000 -0.703 -4.682) 4.735 14.004 ( 0.000 2.349 -3.927) 4.576 22.441 ( -0.000 1.086 6.458) 6.549 22.446 ( 0.000 0.641 5.743) 5.778 22.864 ( 0.000 1.538 -4.618) 4.867 22.976 ( 0.000 -0.959 -10.035) 10.081 23.280 ( 0.000 -1.891 6.202) 6.484 23.320 ( -0.000 -1.112 3.483) 3.656 23.562 ( 0.000 0.477 -4.740) 4.764 23.613 ( -0.000 1.941 -4.552) 4.948 23.774 ( 0.000 5.954 5.564) 8.149 24.038 ( 0.000 4.692 -2.573) 5.351 24.100 ( -0.000 -2.711 3.067) 4.093 24.296 ( -0.000 -3.039 -2.665) 4.042 24.471 ( -0.000 8.672 3.855) 9.490 24.745 ( 0.000 9.557 -3.381) 10.138 24.986 ( 0.000 -4.203 5.172) 6.664 25.462 ( 0.000 -9.153 -6.854) 11.435 ======================= Grid point 90 (36/60) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 0.000 22.365 9.390) 24.256 1.991 ( 0.000 24.054 4.906) 24.549 2.339 ( 0.000 -5.458 2.504) 6.005 2.380 ( 0.000 -16.454 2.691) 16.673 2.688 ( 0.000 13.142 -11.514) 17.472 2.717 ( 0.000 10.789 -8.327) 13.628 2.927 ( 0.000 2.767 -13.158) 13.446 2.959 ( 0.000 -7.463 -10.088) 12.548 3.117 ( 0.000 -2.720 1.500) 3.106 3.251 ( 0.000 -0.587 -2.300) 2.374 3.261 ( 0.000 -11.039 2.769) 11.381 3.351 ( 0.000 -7.635 0.249) 7.640 3.619 ( 0.000 24.493 7.554) 25.631 3.664 ( 0.000 7.348 4.442) 8.587 3.694 ( 0.000 -0.095 5.904) 5.905 3.850 ( 0.000 4.442 11.917) 12.718 3.936 ( 0.000 -3.520 10.771) 11.331 3.941 ( 0.000 -1.133 16.070) 16.110 4.195 ( 0.000 4.233 -1.906) 4.643 4.206 ( 0.000 0.851 -4.076) 4.164 4.333 ( 0.000 -2.552 11.965) 12.234 4.434 ( 0.000 -6.241 8.128) 10.248 4.629 ( 0.000 1.474 9.384) 9.499 4.653 ( 0.000 0.116 5.653) 5.654 4.745 ( 0.000 4.287 -9.465) 10.391 4.771 ( 0.000 2.525 -12.379) 12.634 5.023 ( 0.000 5.836 -8.590) 10.385 5.108 ( 0.000 9.268 4.971) 10.518 5.139 ( 0.000 -0.781 -1.599) 1.779 5.198 ( 0.000 3.205 -3.217) 4.540 5.205 ( 0.000 -3.530 -7.887) 8.641 5.327 ( 0.000 -8.177 -0.700) 8.207 5.572 ( 0.000 6.600 -2.642) 7.109 5.640 ( 0.000 8.474 -0.701) 8.503 5.660 ( 0.000 -3.018 -1.512) 3.376 5.789 ( 0.000 -0.157 2.462) 2.467 5.841 ( 0.000 -9.745 5.969) 11.428 5.859 ( 0.000 -5.873 -0.713) 5.916 5.974 ( 0.000 7.189 4.798) 8.643 6.024 ( 0.000 0.599 -0.261) 0.654 6.197 ( 0.000 6.977 5.671) 8.991 6.302 ( 0.000 2.242 -3.432) 4.099 6.364 ( 0.000 -6.822 0.063) 6.822 6.438 ( 0.000 5.846 0.124) 5.847 6.463 ( 0.000 1.527 0.443) 1.590 6.639 ( 0.000 7.217 -2.485) 7.633 6.685 ( 0.000 4.070 -9.647) 10.471 6.708 ( 0.000 -0.251 -0.596) 0.647 6.801 ( 0.000 -8.847 6.183) 10.794 6.855 ( 0.000 -6.025 -0.252) 6.030 6.994 ( 0.000 -10.355 -7.513) 12.793 7.100 ( 0.000 -2.866 -3.363) 4.418 7.130 ( 0.000 -6.039 -4.570) 7.574 7.231 ( 0.000 -12.759 -1.409) 12.837 7.324 ( 0.000 -3.323 -10.437) 10.953 7.419 ( 0.000 -17.038 -2.902) 17.284 7.577 ( 0.000 9.066 2.007) 9.285 7.653 ( 0.000 8.014 3.331) 8.678 7.784 ( 0.000 -12.399 4.335) 13.135 7.857 ( 0.000 -9.697 4.838) 10.837 9.130 ( 0.000 10.977 3.791) 11.613 9.291 ( 0.000 13.263 -1.624) 13.362 9.362 ( 0.000 -11.443 3.858) 12.076 9.580 ( 0.000 -14.823 -2.349) 15.008 10.777 ( 0.000 10.648 7.810) 13.205 10.896 ( 0.000 -1.805 7.394) 7.611 11.497 ( 0.000 12.838 3.434) 13.289 11.574 ( 0.000 2.592 -10.925) 11.228 11.596 ( 0.000 1.533 -13.204) 13.292 11.749 ( 0.000 -11.038 4.310) 11.849 11.831 ( 0.000 14.133 -9.147) 16.835 12.092 ( 0.000 -10.051 -3.323) 10.586 12.332 ( 0.000 -0.294 11.247) 11.251 12.355 ( 0.000 -2.258 3.294) 3.994 12.658 ( 0.000 7.441 -3.939) 8.419 12.791 ( 0.000 -5.612 -5.073) 7.565 13.331 ( 0.000 3.308 8.080) 8.730 13.404 ( 0.000 -4.320 9.365) 10.314 13.879 ( 0.000 6.111 -6.905) 9.220 13.980 ( 0.000 -4.086 -6.258) 7.474 22.472 ( 0.000 1.946 8.962) 9.171 22.498 ( 0.000 -0.686 7.384) 7.416 23.019 ( 0.000 0.033 -5.544) 5.544 23.025 ( 0.000 -0.628 -4.912) 4.952 23.556 ( 0.000 1.336 1.317) 1.876 23.578 ( 0.000 -0.706 1.439) 1.602 23.726 ( 0.000 7.001 -3.500) 7.827 23.862 ( 0.000 -4.945 -7.892) 9.313 24.267 ( 0.000 5.901 0.898) 5.969 24.312 ( 0.000 4.493 9.279) 10.310 24.326 ( 0.000 5.987 -0.899) 6.054 24.403 ( 0.000 -5.279 0.842) 5.346 24.434 ( 0.000 -3.019 5.270) 6.073 24.462 ( 0.000 -5.929 -0.273) 5.935 24.815 ( 0.000 5.913 -4.744) 7.581 24.926 ( 0.000 -5.006 -7.764) 9.238 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.12 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 8.421 22.006 8.188) 24.944 2.137 ( 12.204 22.821 5.239) 26.404 2.421 ( 7.307 -9.096 1.008) 11.710 2.486 ( 9.935 -11.937 3.554) 15.932 2.692 ( -1.894 11.045 -6.757) 13.086 2.774 ( 3.727 4.504 -11.638) 13.024 2.934 ( 3.537 6.961 -7.263) 10.664 3.030 ( 4.082 0.977 -6.497) 7.735 3.140 ( 3.649 -3.490 -9.112) 10.417 3.251 ( 0.059 -10.550 0.538) 10.564 3.262 ( 0.323 -1.550 -3.276) 3.639 3.362 ( 1.417 -6.668 -0.182) 6.819 3.605 ( -4.052 3.197 6.618) 8.393 3.651 ( -0.123 5.140 4.999) 7.171 3.768 ( 7.857 12.673 6.735) 16.362 3.844 ( -0.199 5.735 13.571) 14.735 3.918 ( 0.684 1.222 14.617) 14.684 3.985 ( 0.239 -3.373 12.889) 13.325 4.166 ( -2.643 4.325 0.324) 5.079 4.188 ( -0.025 0.244 -1.998) 2.013 4.263 ( -1.923 -1.515 9.855) 10.155 4.393 ( -2.617 -8.214 5.520) 10.237 4.655 ( 2.804 2.444 8.643) 9.409 4.680 ( 2.955 0.346 5.631) 6.368 4.827 ( 6.009 4.562 -9.605) 12.213 4.869 ( 6.085 1.412 -11.708) 13.270 4.998 ( -2.321 7.991 -8.808) 12.118 5.126 ( -1.712 -0.786 -2.414) 3.062 5.163 ( -0.886 5.571 -4.500) 7.216 5.180 ( 6.006 6.761 3.137) 9.572 5.244 ( 2.529 -4.299 -4.328) 6.604 5.341 ( 1.855 -7.298 0.300) 7.537 5.570 ( -0.120 8.721 -0.226) 8.725 5.611 ( -2.480 7.014 -2.247) 7.772 5.675 ( 0.611 -2.568 -2.289) 3.494 5.778 ( -1.569 -0.176 5.405) 5.631 5.827 ( -1.713 -8.131 0.314) 8.316 5.879 ( 2.286 -7.802 5.083) 9.589 5.963 ( -1.443 4.606 3.555) 5.995 6.006 ( -1.594 -1.297 -0.040) 2.056 6.170 ( -2.259 5.508 1.652) 6.178 6.285 ( -5.241 -1.208 -1.951) 5.722 6.355 ( -1.067 2.395 -0.331) 2.642 6.371 ( 2.384 5.917 0.484) 6.398 6.495 ( -1.046 -2.999 1.433) 3.485 6.643 ( 0.144 4.474 -4.092) 6.065 6.654 ( -2.305 0.872 -3.207) 4.045 6.735 ( 1.955 4.640 -2.277) 5.526 6.828 ( -0.903 -0.156 -3.536) 3.653 6.860 ( 4.753 -11.373 4.416) 13.093 6.987 ( -1.304 12.176 -5.439) 13.399 7.089 ( 4.209 -15.090 -6.753) 17.059 7.163 ( -1.745 -12.721 -0.258) 12.843 7.255 ( 3.673 -7.261 -5.066) 9.585 7.323 ( 0.477 -8.674 -3.154) 9.242 7.418 ( 0.629 -19.622 -3.595) 19.958 7.646 ( 6.151 10.956 1.014) 12.606 7.728 ( 5.261 8.735 2.358) 10.466 7.913 ( 11.022 -14.231 2.505) 18.174 7.958 ( 8.967 -11.324 4.575) 15.151 9.102 ( -2.721 10.772 3.808) 11.745 9.269 ( -2.148 13.260 -1.761) 13.547 9.329 ( -3.233 -11.097 3.926) 12.207 9.554 ( -2.462 -14.498 -2.455) 14.909 10.742 ( -3.517 10.450 7.059) 13.091 10.865 ( -3.051 -2.309 6.718) 7.732 11.399 ( -8.167 11.281 1.176) 13.976 11.421 ( -14.828 5.370 -9.395) 18.357 11.479 ( -8.853 2.610 -7.087) 11.637 11.677 ( -6.042 -10.147 4.357) 12.587 11.826 ( -0.685 11.487 -11.767) 16.459 12.082 ( -1.319 -11.623 -6.548) 13.406 12.311 ( -0.905 3.769 11.691) 12.317 12.375 ( 1.632 -1.882 7.003) 7.433 12.767 ( 7.111 4.872 -4.349) 9.655 12.879 ( 7.597 -5.607 -6.048) 11.213 13.374 ( 4.021 2.097 7.687) 8.926 13.423 ( 1.888 -2.997 8.835) 9.519 13.889 ( 1.110 5.119 -6.371) 8.247 13.974 ( -0.494 -3.559 -5.996) 6.990 22.470 ( -0.242 1.934 8.457) 8.679 22.496 ( -0.288 -0.678 7.223) 7.261 23.004 ( -1.790 -0.018 -4.852) 5.171 23.010 ( -0.984 -0.522 -5.764) 5.871 23.518 ( -4.290 1.785 1.059) 4.766 23.547 ( -3.041 -0.931 2.035) 3.775 23.678 ( -3.806 7.122 -3.378) 8.753 23.814 ( -4.126 -5.141 -6.464) 9.233 24.129 ( -7.713 5.977 4.107) 10.587 24.243 ( -6.665 -3.940 2.434) 8.116 24.282 ( -4.307 5.082 -1.036) 6.741 24.383 ( -3.450 -2.980 -1.435) 4.779 24.467 ( 5.261 4.506 5.338) 8.745 24.583 ( 8.125 -4.985 3.930) 10.310 24.871 ( 3.767 6.087 -4.626) 8.524 25.003 ( 6.577 -6.562 -6.928) 11.590 ======================= Grid point 92 (38/60) ======================= q-point: ( 0.25 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 12.531 19.947 5.850) 24.272 2.369 ( 9.288 19.001 3.273) 21.402 2.592 ( 7.233 -4.591 -0.863) 8.611 2.650 ( 0.389 5.656 -3.496) 6.661 2.710 ( 9.696 -3.087 0.876) 10.213 2.789 ( 0.672 -9.259 -2.062) 9.510 2.989 ( -0.381 12.882 -3.816) 13.441 3.090 ( 0.630 6.686 -9.648) 11.755 3.197 ( -0.440 -1.634 -2.047) 2.656 3.244 ( 1.762 -2.882 -8.760) 9.388 3.305 ( -1.244 -9.550 -8.840) 13.073 3.386 ( 1.591 -6.412 -1.963) 6.892 3.570 ( 2.316 -1.355 4.785) 5.486 3.632 ( -0.694 -4.686 8.401) 9.645 3.830 ( -1.941 9.301 14.373) 17.230 3.866 ( -1.393 4.412 13.301) 14.083 3.954 ( 2.226 4.573 10.810) 11.947 4.032 ( 9.421 -0.736 12.887) 15.981 4.121 ( -1.039 1.316 6.171) 6.395 4.213 ( -0.473 -4.877 3.964) 6.303 4.338 ( 9.043 4.720 0.232) 10.204 4.450 ( 10.445 -2.300 -1.189) 10.761 4.754 ( 7.297 4.281 8.151) 11.748 4.774 ( 5.871 0.922 2.905) 6.615 4.871 ( -3.233 3.457 -11.974) 12.876 4.919 ( -1.585 -0.363 -9.291) 9.432 4.994 ( 4.055 9.069 -5.600) 11.403 5.108 ( 2.080 2.238 -1.850) 3.572 5.147 ( -0.965 6.157 -1.464) 6.402 5.285 ( 0.665 -9.194 -4.904) 10.441 5.327 ( 7.307 5.623 1.403) 9.326 5.411 ( 3.945 -2.721 2.363) 5.343 5.553 ( -1.462 6.364 -4.535) 7.950 5.569 ( -0.660 9.781 1.308) 9.891 5.667 ( -3.323 -3.275 0.580) 4.702 5.713 ( -2.048 -3.600 2.104) 4.646 5.810 ( -0.721 -0.190 5.452) 5.502 5.891 ( -2.951 -5.440 0.713) 6.229 5.908 ( -2.494 -0.228 1.917) 3.154 5.994 ( 1.151 -5.652 -0.201) 5.772 6.122 ( -2.633 4.061 -1.805) 5.165 6.193 ( -2.727 1.872 0.606) 3.363 6.309 ( -3.547 -7.804 1.074) 8.640 6.391 ( -4.959 -3.733 -1.437) 6.371 6.516 ( 6.302 11.801 1.041) 13.419 6.605 ( -0.014 2.555 -2.587) 3.636 6.674 ( 1.830 3.697 -2.960) 5.077 6.777 ( 2.537 2.572 -1.648) 3.971 6.839 ( 1.652 8.094 -4.539) 9.426 6.964 ( 4.793 -12.347 0.879) 13.274 7.008 ( 3.102 10.448 -3.041) 11.315 7.117 ( -1.927 -10.096 -1.478) 10.384 7.188 ( 4.042 -9.751 -3.352) 11.075 7.330 ( 3.040 -8.566 -3.516) 9.746 7.362 ( 3.981 -11.848 -1.359) 12.572 7.439 ( 0.966 -19.652 -4.186) 20.116 7.789 ( 7.399 12.087 -0.068) 14.172 7.825 ( 4.215 11.729 1.944) 12.614 8.139 ( 8.338 -14.609 4.793) 17.490 8.140 ( 9.496 -18.892 0.996) 21.168 9.029 ( -4.321 10.201 3.840) 11.725 9.213 ( -3.148 13.117 -2.164) 13.662 9.242 ( -5.119 -10.238 4.071) 12.149 9.489 ( -3.834 -13.587 -2.759) 14.384 10.644 ( -5.947 10.368 5.252) 13.055 10.783 ( -4.847 -3.840 5.133) 8.037 11.098 ( -15.455 10.115 -6.005) 19.422 11.228 ( -9.162 1.560 -5.085) 10.594 11.293 ( -7.574 9.581 1.614) 12.320 11.565 ( -4.660 -12.169 4.985) 13.952 11.794 ( -2.384 11.866 -13.185) 17.898 12.041 ( -2.557 -11.728 -9.789) 15.489 12.293 ( -1.182 5.833 12.827) 14.141 12.405 ( 1.040 -3.858 11.196) 11.888 12.860 ( 2.109 7.679 -5.419) 9.632 13.028 ( 6.043 -7.626 -7.157) 12.078 13.455 ( 3.126 1.234 8.055) 8.728 13.490 ( 4.946 -1.660 6.752) 8.533 13.925 ( 2.353 2.611 -5.296) 6.356 13.968 ( 0.139 -1.883 -5.385) 5.706 22.463 ( -0.427 1.724 7.353) 7.564 22.486 ( -0.702 -0.600 6.786) 6.848 22.959 ( -2.448 1.093 -5.039) 5.708 22.985 ( -1.424 -1.418 -6.323) 6.634 23.396 ( -6.699 3.665 2.487) 8.031 23.458 ( -5.633 -2.439 2.850) 6.768 23.615 ( -2.194 5.392 -4.139) 7.143 23.727 ( -4.211 -4.950 -4.961) 8.175 23.999 ( -5.168 6.781 4.014) 9.423 24.124 ( -5.040 -5.184 2.819) 7.760 24.201 ( -3.499 5.336 -2.029) 6.696 24.303 ( -3.777 -4.578 -2.327) 6.375 24.575 ( 4.770 8.444 4.849) 10.843 24.730 ( 6.352 -6.264 4.270) 9.890 24.934 ( 2.480 9.310 -4.338) 10.567 25.132 ( 5.614 -9.747 -5.923) 12.712 ======================= Grid point 93 (39/60) ======================= q-point: ( 0.38 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 3.928 10.872 0.418) 11.568 2.502 ( 9.920 15.065 1.452) 18.096 2.625 ( 1.431 7.398 -2.163) 7.839 2.704 ( 0.455 3.540 -4.194) 5.507 2.824 ( 4.363 -2.019 0.194) 4.812 2.884 ( 4.000 -0.339 -1.882) 4.434 2.978 ( -1.973 11.045 -0.843) 11.252 3.067 ( 1.900 0.842 -1.137) 2.369 3.194 ( -0.556 -3.332 -7.603) 8.320 3.212 ( -3.599 -1.436 -0.722) 3.942 3.227 ( -3.996 -5.794 -2.276) 7.397 3.366 ( -4.540 -11.440 -0.643) 12.325 3.641 ( 4.187 -1.839 4.917) 6.715 3.671 ( 0.496 -2.667 8.596) 9.014 3.783 ( -0.286 3.903 11.050) 11.722 3.832 ( 0.792 -0.256 10.402) 10.436 4.016 ( 1.389 1.053 3.830) 4.208 4.076 ( -4.643 -3.632 6.316) 8.639 4.188 ( 5.658 1.217 10.885) 12.328 4.239 ( 4.397 -3.003 9.824) 11.174 4.575 ( 10.266 10.110 -7.186) 16.100 4.661 ( 7.059 6.748 -6.665) 11.823 4.758 ( -3.736 5.625 -9.128) 11.355 4.812 ( -2.582 1.716 -9.438) 9.934 4.938 ( 8.481 1.903 5.141) 10.098 4.979 ( 8.822 0.909 3.066) 9.383 5.083 ( 1.747 7.511 0.089) 7.712 5.155 ( 4.741 7.141 2.165) 8.840 5.205 ( 5.895 1.871 1.957) 6.487 5.274 ( -1.049 -9.931 -3.621) 10.623 5.415 ( -1.166 0.079 0.434) 1.247 5.421 ( 0.776 4.836 -1.132) 5.027 5.555 ( -4.362 3.054 -0.487) 5.348 5.560 ( -2.110 1.851 2.905) 4.040 5.590 ( 1.672 0.558 -3.095) 3.562 5.709 ( 1.652 4.374 3.800) 6.025 5.783 ( -1.526 -4.263 1.326) 4.718 5.832 ( -1.099 3.893 0.986) 4.163 5.895 ( 1.039 -4.121 -3.028) 5.218 6.010 ( -0.929 -6.252 -1.048) 6.407 6.069 ( -1.582 -0.486 -0.496) 1.728 6.147 ( -2.643 1.004 2.181) 3.571 6.239 ( -4.276 -12.067 -0.779) 12.826 6.269 ( -4.586 -10.024 0.915) 11.061 6.611 ( 3.545 10.275 0.573) 10.885 6.678 ( 4.596 8.908 -4.165) 10.854 6.712 ( 1.642 0.500 -2.766) 3.255 6.833 ( 2.973 5.723 -1.336) 6.586 6.875 ( 1.649 8.865 -3.819) 9.792 7.022 ( 0.987 -1.361 0.176) 1.690 7.077 ( 1.861 -10.808 0.320) 10.972 7.108 ( 2.183 -4.007 -4.261) 6.243 7.223 ( -0.041 0.709 0.189) 0.735 7.374 ( 1.449 -13.584 -3.348) 14.066 7.435 ( 0.323 -6.938 -4.281) 8.159 7.476 ( 4.551 -14.884 -2.299) 15.733 7.878 ( 1.811 9.989 -0.820) 10.185 7.931 ( 5.822 11.966 1.840) 13.434 8.221 ( 0.815 -19.448 1.605) 19.531 8.300 ( 5.459 -19.453 4.477) 20.695 8.946 ( -3.446 9.589 3.839) 10.889 9.145 ( -4.052 -9.369 4.217) 11.044 9.157 ( -2.140 12.634 -2.734) 13.103 9.417 ( -2.922 -12.435 -3.155) 13.157 10.532 ( -4.580 10.847 3.727) 12.350 10.693 ( -3.599 -5.499 3.829) 7.606 10.852 ( -8.686 12.826 -4.634) 16.169 11.065 ( -6.137 -8.112 -6.630) 12.143 11.198 ( -2.610 15.971 4.695) 16.850 11.498 ( -2.081 -13.100 5.267) 14.272 11.745 ( -2.106 12.656 -12.857) 18.163 11.993 ( -1.898 -11.610 -10.585) 15.825 12.267 ( -1.164 6.449 12.920) 14.487 12.413 ( -0.109 -6.498 13.298) 14.801 12.869 ( -0.561 11.930 -6.004) 13.367 13.106 ( 2.054 -9.976 -7.716) 12.778 13.505 ( 1.879 3.443 7.617) 8.567 13.581 ( 3.532 -3.309 5.986) 7.698 13.959 ( 0.798 1.648 -4.728) 5.071 13.991 ( 1.785 -0.949 -4.653) 5.073 22.455 ( -0.251 1.126 6.420) 6.523 22.469 ( -0.858 -0.296 6.280) 6.346 22.917 ( -1.568 1.910 -5.441) 5.976 22.958 ( -1.210 -1.964 -7.180) 7.541 23.293 ( -3.191 2.465 4.268) 5.871 23.347 ( -4.791 -2.724 3.965) 6.789 23.588 ( -0.608 3.302 -5.083) 6.092 23.654 ( -2.945 -2.898 -4.918) 6.423 23.925 ( -2.314 6.655 4.241) 8.224 24.047 ( -2.652 -5.159 3.159) 6.605 24.149 ( -1.707 4.815 -2.313) 5.608 24.242 ( -2.169 -4.362 -2.384) 5.423 24.648 ( 2.523 9.903 4.206) 11.051 24.829 ( 3.426 -7.442 4.412) 9.305 24.970 ( 1.112 12.000 -3.970) 12.689 25.215 ( 2.732 -11.719 -5.314) 13.154 ======================= Grid point 94 (40/60) ======================= q-point: (-0.50 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 0.000 6.791 -2.091) 7.105 2.569 ( -0.000 5.094 -1.042) 5.200 2.694 ( 0.000 10.708 -5.868) 12.210 2.710 ( -0.000 5.418 -0.291) 5.426 2.843 ( -0.000 9.573 0.597) 9.592 2.921 ( -0.000 2.744 -3.262) 4.263 2.939 ( 0.000 13.385 -1.943) 13.525 3.124 ( 0.000 1.159 -0.935) 1.489 3.153 ( -0.000 -1.580 -2.132) 2.653 3.185 ( 0.000 -9.647 -1.801) 9.814 3.227 ( 0.000 -6.557 7.329) 9.834 3.268 ( 0.000 -12.243 -1.748) 12.367 3.653 ( -0.000 1.494 9.731) 9.845 3.683 ( 0.000 -2.573 8.960) 9.322 3.793 ( 0.000 1.073 9.789) 9.848 3.890 ( 0.000 -7.174 8.377) 11.029 3.980 ( 0.000 1.577 -2.138) 2.656 4.038 ( -0.000 -4.753 3.000) 5.620 4.251 ( 0.000 2.048 10.839) 11.030 4.292 ( 0.000 -2.458 10.304) 10.593 4.661 ( 0.000 10.153 -9.039) 13.593 4.664 ( -0.000 14.047 -8.530) 16.434 4.772 ( 0.000 3.369 -12.095) 12.556 4.800 ( 0.000 -1.756 -6.547) 6.779 5.040 ( 0.000 3.774 5.359) 6.555 5.069 ( 0.000 3.782 3.113) 4.898 5.126 ( 0.000 8.629 0.492) 8.643 5.239 ( 0.000 1.415 7.371) 7.505 5.262 ( 0.000 4.102 -0.082) 4.103 5.266 ( -0.000 -4.712 -2.534) 5.350 5.408 ( -0.000 7.442 -1.656) 7.624 5.435 ( -0.000 3.239 1.025) 3.397 5.465 ( 0.000 -8.771 1.970) 8.989 5.549 ( 0.000 8.590 0.881) 8.636 5.560 ( 0.000 -5.233 0.560) 5.263 5.768 ( -0.000 -5.930 0.763) 5.979 5.780 ( 0.000 7.264 -1.583) 7.435 5.835 ( 0.000 3.744 2.576) 4.544 5.895 ( -0.000 3.493 -2.335) 4.202 5.986 ( 0.000 -5.573 -3.168) 6.410 6.070 ( 0.000 -3.368 -1.672) 3.760 6.111 ( 0.000 -0.022 1.190) 1.190 6.151 ( 0.000 -15.682 0.588) 15.693 6.244 ( 0.000 -16.079 2.382) 16.254 6.661 ( 0.000 10.071 0.855) 10.108 6.721 ( -0.000 8.257 -3.133) 8.831 6.723 ( 0.000 -0.418 -4.723) 4.742 6.879 ( -0.000 0.699 -4.800) 4.850 6.890 ( 0.000 16.998 -0.818) 17.018 7.024 ( 0.000 -6.671 3.637) 7.598 7.090 ( 0.000 -9.220 -4.616) 10.311 7.149 ( 0.000 -4.361 -2.198) 4.883 7.214 ( 0.000 6.566 0.852) 6.621 7.389 ( 0.000 -16.090 -4.017) 16.584 7.429 ( 0.000 -0.069 -2.741) 2.742 7.531 ( 0.000 -13.660 -2.997) 13.985 7.895 ( 0.000 8.408 -0.661) 8.434 8.000 ( 0.000 10.902 0.956) 10.944 8.213 ( -0.000 -21.026 2.561) 21.181 8.354 ( 0.000 -20.063 4.398) 20.539 8.909 ( 0.000 9.367 3.823) 10.117 9.101 ( 0.000 -8.969 4.287) 9.941 9.135 ( 0.000 12.212 -3.035) 12.584 9.386 ( 0.000 -11.863 -3.354) 12.328 10.483 ( 0.000 11.161 3.223) 11.617 10.655 ( 0.000 -6.208 3.408) 7.082 10.764 ( 0.000 13.541 -4.292) 14.205 11.002 ( 0.000 -10.179 -6.454) 12.053 11.174 ( 0.000 16.613 4.845) 17.306 11.478 ( 0.000 -13.289 5.310) 14.311 11.722 ( 0.000 13.023 -12.485) 18.041 11.973 ( 0.000 -11.670 -10.631) 15.786 12.254 ( 0.000 6.543 12.788) 14.364 12.410 ( 0.000 -7.503 13.887) 15.785 12.860 ( -0.000 13.596 -6.141) 14.918 13.124 ( 0.000 -10.948 -7.871) 13.484 13.525 ( 0.000 4.402 7.407) 8.617 13.617 ( 0.000 -4.019 5.799) 7.055 13.967 ( 0.000 2.315 -4.583) 5.135 14.011 ( 0.000 -1.406 -4.371) 4.591 22.456 ( -0.282 0.322 6.001) 6.016 22.456 ( 0.282 0.346 6.140) 6.156 22.901 ( 0.000 2.074 -5.643) 6.012 22.944 ( 0.000 -2.041 -7.617) 7.886 23.268 ( 0.000 0.505 5.172) 5.196 23.291 ( -0.000 -1.535 4.277) 4.544 23.586 ( 0.000 1.785 -5.264) 5.558 23.620 ( -0.000 -1.100 -5.222) 5.336 23.903 ( 0.000 6.360 4.402) 7.735 24.020 ( -0.000 -5.052 3.306) 6.037 24.132 ( 0.000 4.514 -2.368) 5.097 24.220 ( -0.000 -4.157 -2.372) 4.786 24.674 ( -0.000 10.376 3.981) 11.114 24.863 ( 0.000 -7.948 4.455) 9.112 24.980 ( 0.000 12.986 -3.840) 13.542 25.242 ( 0.000 -12.340 -5.097) 13.351 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 0.000 28.299) 28.299 1.151 ( 0.000 0.000 29.112) 29.112 1.536 ( 0.000 0.000 -26.309) 26.309 1.597 ( 0.000 0.000 -14.595) 14.595 1.874 ( 0.000 0.000 2.723) 2.723 1.893 ( 0.000 0.000 -0.963) 0.963 2.328 ( 0.000 0.000 38.381) 38.381 3.065 ( 0.000 0.000 11.375) 11.375 3.112 ( 0.000 0.000 -41.020) 41.020 3.270 ( 0.000 0.000 -10.248) 10.248 3.411 ( 0.000 0.000 5.082) 5.082 3.488 ( 0.000 0.000 -3.405) 3.405 3.505 ( 0.000 0.000 6.835) 6.835 3.560 ( 0.000 0.000 0.451) 0.451 3.767 ( 0.000 0.000 8.226) 8.226 3.829 ( 0.000 0.000 7.843) 7.843 3.986 ( 0.000 0.000 -8.937) 8.937 4.073 ( 0.000 0.000 -12.354) 12.354 4.074 ( 0.000 0.000 5.147) 5.147 4.083 ( 0.000 0.000 2.490) 2.490 4.346 ( 0.000 0.000 12.864) 12.864 4.518 ( 0.000 0.000 7.978) 7.978 4.576 ( 0.000 0.000 -10.945) 10.945 4.675 ( 0.000 0.000 -8.757) 8.757 4.784 ( 0.000 0.000 15.352) 15.352 4.820 ( 0.000 0.000 2.400) 2.400 4.835 ( 0.000 0.000 0.387) 0.387 4.902 ( 0.000 0.000 4.498) 4.498 4.983 ( 0.000 0.000 -3.305) 3.305 5.105 ( 0.000 0.000 -14.520) 14.520 5.259 ( 0.000 0.000 8.454) 8.454 5.279 ( 0.000 0.000 7.997) 7.997 5.352 ( 0.000 0.000 1.716) 1.716 5.395 ( 0.000 0.000 -0.985) 0.985 5.539 ( 0.000 0.000 -0.017) 0.017 5.571 ( 0.000 0.000 -6.780) 6.780 5.832 ( 0.000 0.000 -7.106) 7.106 5.868 ( 0.000 0.000 -3.084) 3.084 5.987 ( 0.000 0.000 4.499) 4.499 6.105 ( 0.000 0.000 0.533) 0.533 6.130 ( 0.000 0.000 -2.470) 2.470 6.163 ( 0.000 0.000 -11.836) 11.836 6.431 ( 0.000 0.000 2.797) 2.797 6.432 ( 0.000 0.000 3.470) 3.470 6.691 ( 0.000 0.000 1.476) 1.476 6.714 ( 0.000 0.000 -1.019) 1.019 6.953 ( 0.000 0.000 2.050) 2.050 6.965 ( 0.000 0.000 0.399) 0.399 7.090 ( 0.000 0.000 1.434) 1.434 7.102 ( 0.000 0.000 1.553) 1.553 7.171 ( 0.000 0.000 -2.272) 2.272 7.172 ( 0.000 0.000 -1.573) 1.573 7.327 ( 0.000 0.000 -1.846) 1.846 7.415 ( 0.000 0.000 -9.912) 9.912 7.955 ( 0.000 0.000 2.940) 2.940 7.971 ( 0.000 0.000 0.274) 0.274 8.225 ( 0.000 0.000 2.149) 2.149 8.265 ( 0.000 0.000 -1.978) 1.978 8.490 ( 0.000 0.000 11.431) 11.431 8.687 ( 0.000 0.000 -9.785) 9.785 8.954 ( 0.000 0.000 8.875) 8.875 9.096 ( 0.000 0.000 -5.721) 5.721 9.863 ( 0.000 0.000 9.189) 9.189 10.033 ( 0.000 0.000 -8.936) 8.936 10.278 ( 0.000 0.000 -0.417) 0.417 10.288 ( 0.000 0.000 -1.481) 1.481 10.887 ( 0.000 0.000 4.883) 4.883 10.973 ( 0.000 0.000 -4.273) 4.273 11.006 ( 0.000 0.000 9.982) 9.982 11.187 ( 0.000 0.000 -9.374) 9.374 12.070 ( 0.000 0.000 5.025) 5.025 12.150 ( 0.000 0.000 -3.791) 3.791 12.288 ( 0.000 0.000 9.020) 9.020 12.474 ( 0.000 0.000 -10.728) 10.728 13.022 ( 0.000 0.000 0.981) 0.981 13.040 ( 0.000 0.000 -0.917) 0.917 13.080 ( 0.000 0.000 1.954) 1.954 13.116 ( 0.000 0.000 -1.867) 1.867 13.821 ( 0.000 0.000 9.900) 9.900 13.989 ( 0.000 0.000 -8.110) 8.110 22.640 ( 0.000 0.000 9.523) 9.523 22.726 ( 0.000 0.000 2.374) 2.374 22.778 ( 0.000 0.000 -3.332) 3.332 22.829 ( 0.000 0.000 -10.754) 10.754 23.341 ( 0.000 0.000 6.696) 6.696 23.462 ( 0.000 0.000 -6.331) 6.331 23.510 ( 0.000 0.000 3.567) 3.567 23.563 ( 0.000 0.000 -2.320) 2.320 24.082 ( 0.000 0.000 0.399) 0.399 24.091 ( 0.000 0.000 -0.494) 0.494 24.444 ( 0.000 0.000 3.047) 3.047 24.500 ( 0.000 0.000 -2.925) 2.925 24.618 ( 0.000 0.000 1.064) 1.064 24.631 ( 0.000 0.000 0.123) 0.123 24.738 ( 0.000 0.000 4.365) 4.365 24.830 ( 0.000 0.000 -4.969) 4.969 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 13.792 0.000 23.593) 27.329 1.343 ( 22.917 0.000 20.710) 30.888 1.669 ( 6.626 0.000 -7.510) 10.015 1.765 ( 17.221 0.000 -20.781) 26.989 1.943 ( 6.072 0.000 -1.209) 6.191 1.984 ( 10.958 0.000 -5.199) 12.128 2.462 ( 14.688 0.000 35.359) 38.288 3.082 ( 1.981 0.000 -22.451) 22.538 3.114 ( 3.353 0.000 12.584) 13.023 3.360 ( 2.321 0.000 -13.086) 13.290 3.425 ( 1.192 0.000 3.755) 3.939 3.476 ( -0.059 0.000 -1.261) 1.262 3.582 ( -0.250 0.000 6.713) 6.718 3.604 ( 10.459 0.000 -6.228) 12.173 3.719 ( -4.948 0.000 3.919) 6.311 3.825 ( 5.089 0.000 4.725) 6.944 3.903 ( -7.215 0.000 -8.278) 10.981 3.940 ( -4.201 0.000 -5.398) 6.839 4.168 ( 0.332 0.000 9.102) 9.108 4.208 ( -1.931 0.000 4.693) 5.074 4.248 ( 6.860 0.000 -2.916) 7.454 4.328 ( -13.898 0.000 -6.655) 15.409 4.687 ( 0.756 0.000 14.155) 14.175 4.721 ( 1.031 0.000 8.856) 8.916 4.747 ( -7.324 0.000 4.030) 8.359 4.765 ( -3.644 0.000 -1.768) 4.050 4.819 ( -2.297 0.000 -2.934) 3.726 4.973 ( 6.532 0.000 0.395) 6.544 5.005 ( 9.971 0.000 -8.235) 12.932 5.096 ( -0.313 0.000 -14.716) 14.719 5.253 ( -0.114 0.000 1.990) 1.993 5.259 ( 3.192 0.000 1.035) 3.356 5.406 ( 3.724 0.000 9.472) 10.177 5.433 ( -1.021 0.000 4.891) 4.996 5.502 ( -2.287 0.000 1.135) 2.553 5.585 ( 1.005 0.000 -5.687) 5.775 5.853 ( 0.516 0.000 -6.722) 6.742 5.868 ( 0.857 0.000 -1.914) 2.097 5.955 ( -2.248 0.000 4.542) 5.068 6.090 ( 1.186 0.000 -5.755) 5.876 6.148 ( 1.546 0.000 0.245) 1.565 6.191 ( 1.170 0.000 -5.801) 5.918 6.393 ( -3.763 0.000 0.976) 3.887 6.395 ( -4.238 0.000 1.066) 4.370 6.607 ( -12.039 0.000 8.818) 14.923 6.705 ( -2.574 0.000 -1.784) 3.132 6.757 ( -5.785 0.000 7.017) 9.094 6.842 ( -7.851 0.000 -1.145) 7.935 6.947 ( -1.413 0.000 5.459) 5.639 7.050 ( 0.170 0.000 -5.520) 5.523 7.338 ( 5.750 0.000 -0.188) 5.753 7.354 ( 9.113 0.000 -1.712) 9.273 7.378 ( 6.127 0.000 -4.534) 7.622 7.404 ( 0.225 0.000 -8.607) 8.609 8.069 ( 6.979 0.000 1.275) 7.094 8.092 ( 6.564 0.000 -2.011) 6.865 8.209 ( -1.010 0.000 1.866) 2.122 8.245 ( -1.357 0.000 -1.991) 2.409 8.560 ( 5.104 0.000 11.013) 12.138 8.742 ( 2.091 0.000 -8.627) 8.877 8.955 ( 0.251 0.000 10.071) 10.074 9.124 ( 1.989 0.000 -8.208) 8.446 9.808 ( -5.200 0.000 9.019) 10.411 9.975 ( -5.381 0.000 -8.523) 10.080 10.249 ( -3.061 0.000 2.467) 3.931 10.291 ( 0.051 0.000 -2.235) 2.235 10.737 ( -11.726 0.000 3.907) 12.360 10.821 ( -9.200 0.000 -5.539) 10.739 11.041 ( 1.344 0.000 8.909) 9.010 11.202 ( 0.824 0.000 -8.442) 8.482 12.181 ( 8.987 0.000 5.946) 10.775 12.221 ( -5.307 0.000 9.269) 10.680 12.260 ( 6.528 0.000 -3.173) 7.258 12.414 ( -4.181 0.000 -10.137) 10.966 12.986 ( -5.082 0.000 0.111) 5.084 13.012 ( -1.184 0.000 -3.471) 3.667 13.216 ( 11.680 0.000 3.029) 12.067 13.277 ( 13.672 0.000 -3.728) 14.171 13.810 ( -1.210 0.000 9.876) 9.950 13.978 ( -1.186 0.000 -8.073) 8.160 22.609 ( -3.954 0.000 8.645) 9.506 22.672 ( -2.414 0.000 8.456) 8.793 22.747 ( -2.407 0.000 -6.130) 6.586 22.839 ( 0.396 0.000 -10.134) 10.142 23.287 ( -3.486 0.000 5.612) 6.606 23.384 ( -3.811 0.000 -4.866) 6.181 23.564 ( 3.973 0.000 5.504) 6.788 23.655 ( 5.348 0.000 -4.268) 6.843 24.014 ( -7.250 0.000 1.611) 7.426 24.037 ( -5.568 0.000 -0.974) 5.653 24.292 ( -6.610 0.000 7.166) 9.749 24.363 ( -4.174 0.000 -1.082) 4.312 24.658 ( -4.963 0.000 1.811) 5.283 24.703 ( -0.572 0.000 -1.731) 1.823 24.836 ( 5.893 0.000 3.204) 6.708 24.975 ( 16.759 0.000 -11.810) 20.502 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 12.416 0.000 10.937) 16.547 1.684 ( 9.323 0.000 3.097) 9.824 1.866 ( 13.888 0.000 12.173) 18.468 2.013 ( 11.557 0.000 4.459) 12.387 2.169 ( 12.229 0.000 -12.219) 17.288 2.277 ( 17.100 0.000 -14.390) 22.349 2.925 ( 29.107 0.000 27.216) 39.849 3.106 ( -5.977 0.000 9.848) 11.520 3.241 ( -10.926 0.000 -4.617) 11.861 3.302 ( 19.482 0.000 -6.165) 20.435 3.430 ( -1.635 0.000 11.829) 11.941 3.530 ( -0.557 0.000 11.180) 11.194 3.539 ( 2.277 0.000 -5.456) 5.912 3.694 ( -1.832 0.000 -0.620) 1.934 3.776 ( 0.274 0.000 -14.171) 14.174 3.810 ( -8.143 0.000 2.909) 8.647 3.869 ( 3.544 0.000 -14.173) 14.609 3.870 ( -0.874 0.000 -7.934) 7.982 4.142 ( 0.610 0.000 3.707) 3.757 4.152 ( -1.618 0.000 4.531) 4.811 4.208 ( 2.685 0.000 7.853) 8.299 4.350 ( 2.709 0.000 -6.785) 7.306 4.569 ( -6.528 0.000 -0.689) 6.564 4.590 ( -9.093 0.000 -4.272) 10.047 4.672 ( 2.220 0.000 11.733) 11.941 4.825 ( 0.279 0.000 -0.842) 0.887 4.828 ( 4.101 0.000 1.479) 4.359 4.991 ( -2.892 0.000 -17.280) 17.520 5.153 ( 8.446 0.000 2.191) 8.725 5.191 ( 5.148 0.000 -0.976) 5.240 5.315 ( -0.421 0.000 10.448) 10.457 5.334 ( -0.666 0.000 4.587) 4.636 5.404 ( -0.411 0.000 -2.518) 2.552 5.495 ( 11.102 0.000 -6.701) 12.968 5.535 ( 5.027 0.000 3.876) 6.348 5.582 ( -0.906 0.000 -4.401) 4.494 5.886 ( -5.247 0.000 9.097) 10.501 5.888 ( 4.666 0.000 1.719) 4.973 5.937 ( 6.293 0.000 -0.210) 6.296 6.118 ( -0.478 0.000 -10.695) 10.706 6.186 ( 1.961 0.000 0.572) 2.043 6.204 ( -0.023 0.000 -2.097) 2.097 6.250 ( -8.396 0.000 0.423) 8.407 6.281 ( -6.526 0.000 -4.194) 7.758 6.452 ( -3.942 0.000 7.990) 8.910 6.573 ( -4.871 0.000 -4.681) 6.755 6.703 ( -0.768 0.000 12.319) 12.343 6.840 ( 0.885 0.000 -0.328) 0.944 6.941 ( 2.295 0.000 8.106) 8.424 7.063 ( 1.258 0.000 -6.204) 6.330 7.404 ( 0.660 0.000 -7.469) 7.499 7.435 ( 4.428 0.000 -7.700) 8.883 7.546 ( 9.735 0.000 -0.194) 9.737 7.562 ( 10.543 0.000 -2.034) 10.737 8.110 ( -2.215 0.000 0.816) 2.361 8.128 ( -2.496 0.000 -1.090) 2.723 8.236 ( 2.796 0.000 -0.374) 2.820 8.255 ( 1.750 0.000 -2.621) 3.152 8.607 ( -1.061 0.000 6.821) 6.903 8.713 ( -4.299 0.000 -4.238) 6.037 8.963 ( -0.011 0.000 10.562) 10.562 9.118 ( -3.060 0.000 -6.936) 7.581 9.673 ( -7.845 0.000 8.630) 11.663 9.835 ( -8.252 0.000 -8.668) 11.967 10.174 ( -3.444 0.000 6.826) 7.645 10.280 ( -1.234 0.000 -4.657) 4.818 10.531 ( -7.348 0.000 6.809) 10.018 10.694 ( -3.397 0.000 -10.500) 11.036 11.055 ( -0.089 0.000 8.370) 8.371 11.212 ( 0.202 0.000 -8.442) 8.445 12.118 ( -4.307 0.000 8.710) 9.717 12.277 ( -3.225 0.000 -8.212) 8.823 12.356 ( 7.473 0.000 5.593) 9.335 12.400 ( 1.720 0.000 0.834) 1.911 12.861 ( -6.801 0.000 3.853) 7.817 12.990 ( -0.785 0.000 -10.026) 10.057 13.463 ( 11.685 0.000 4.275) 12.443 13.549 ( 11.990 0.000 -4.848) 12.933 13.773 ( -2.315 0.000 10.026) 10.289 13.943 ( -2.148 0.000 -8.164) 8.442 22.534 ( -2.201 0.000 10.027) 10.265 22.644 ( -1.319 0.000 10.122) 10.208 22.706 ( -1.249 0.000 -8.726) 8.815 22.833 ( -1.130 0.000 -10.331) 10.392 23.249 ( 0.200 0.000 5.120) 5.124 23.344 ( -0.220 0.000 -5.149) 5.153 23.636 ( 2.860 0.000 7.301) 7.841 23.743 ( 3.059 0.000 -2.581) 4.003 23.835 ( -9.208 0.000 1.027) 9.265 23.880 ( -9.391 0.000 -2.384) 9.689 24.234 ( -0.967 0.000 6.184) 6.260 24.309 ( -1.601 0.000 -1.839) 2.438 24.541 ( -5.957 0.000 1.615) 6.173 24.606 ( -5.919 0.000 -5.197) 7.877 25.017 ( 9.108 0.000 10.069) 13.577 25.245 ( 10.255 0.000 -14.603) 17.844 ======================= Grid point 129 (44/60) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 3.009 0.000 3.009) 4.256 1.790 ( 2.799 0.000 -2.401) 3.687 2.179 ( 16.720 0.000 12.767) 21.037 2.309 ( 15.679 0.000 5.941) 16.766 2.397 ( 12.007 0.000 0.545) 12.019 2.619 ( 15.573 0.000 -12.984) 20.276 2.892 ( -13.306 0.000 8.806) 15.956 2.986 ( -13.668 0.000 -2.355) 13.869 3.314 ( -4.162 0.000 9.738) 10.591 3.415 ( -12.373 0.000 -2.791) 12.684 3.427 ( 4.051 0.000 16.258) 16.755 3.544 ( 2.215 0.000 13.929) 14.104 3.669 ( 0.234 0.000 6.809) 6.813 3.697 ( 8.496 0.000 -6.499) 10.697 3.732 ( 7.846 0.000 8.708) 11.722 3.778 ( 5.308 0.000 -11.235) 12.426 3.824 ( 3.681 0.000 -9.570) 10.253 4.010 ( 7.405 0.000 -18.586) 20.007 4.084 ( -0.683 0.000 10.714) 10.736 4.208 ( 2.157 0.000 4.321) 4.830 4.347 ( 4.324 0.000 3.728) 5.709 4.378 ( -0.278 0.000 -14.435) 14.438 4.440 ( -4.780 0.000 -7.220) 8.658 4.452 ( -5.569 0.000 -2.443) 6.081 4.761 ( 4.534 0.000 2.481) 5.169 4.841 ( 3.055 0.000 -4.587) 5.511 4.900 ( 3.329 0.000 2.288) 4.039 4.987 ( 1.295 0.000 -10.090) 10.172 5.193 ( -4.125 0.000 4.545) 6.138 5.228 ( -2.978 0.000 -1.162) 3.197 5.346 ( 4.464 0.000 6.338) 7.753 5.362 ( 4.948 0.000 13.279) 14.171 5.409 ( 2.376 0.000 -0.025) 2.376 5.581 ( 0.491 0.000 -0.354) 0.605 5.618 ( 2.522 0.000 -1.269) 2.823 5.669 ( 6.249 0.000 -15.995) 17.172 5.750 ( -7.462 0.000 11.310) 13.550 5.995 ( -0.470 0.000 -1.009) 1.113 6.047 ( -3.154 0.000 -8.037) 8.634 6.054 ( 2.103 0.000 1.603) 2.645 6.096 ( -6.291 0.000 0.108) 6.292 6.123 ( -4.109 0.000 -3.706) 5.534 6.247 ( 4.075 0.000 1.046) 4.208 6.269 ( 2.573 0.000 -1.178) 2.830 6.397 ( -1.938 0.000 6.263) 6.556 6.530 ( -0.311 0.000 -7.700) 7.706 6.747 ( 5.379 0.000 16.297) 17.162 6.872 ( 4.335 0.000 5.320) 6.863 7.012 ( 2.818 0.000 7.391) 7.910 7.109 ( 3.249 0.000 -6.263) 7.056 7.412 ( 0.030 0.000 -7.688) 7.688 7.507 ( 2.581 0.000 -12.439) 12.704 7.738 ( 8.945 0.000 0.715) 8.973 7.762 ( 8.973 0.000 -1.968) 9.186 8.045 ( -3.972 0.000 0.169) 3.975 8.051 ( -4.730 0.000 -0.388) 4.746 8.235 ( -4.532 0.000 -1.923) 4.923 8.244 ( -2.414 0.000 -2.716) 3.634 8.557 ( -2.480 0.000 4.838) 5.436 8.624 ( -3.126 0.000 -1.611) 3.516 8.945 ( -1.384 0.000 7.340) 7.469 9.035 ( -3.997 0.000 -3.645) 5.409 9.525 ( -6.103 0.000 8.138) 10.172 9.678 ( -6.496 0.000 -8.143) 10.417 10.130 ( -1.117 0.000 7.472) 7.555 10.252 ( -1.116 0.000 -5.581) 5.692 10.452 ( -1.463 0.000 9.849) 9.957 10.666 ( -0.075 0.000 -12.620) 12.620 11.039 ( -1.301 0.000 8.942) 9.036 11.211 ( -0.239 0.000 -9.676) 9.679 12.058 ( -1.813 0.000 8.695) 8.882 12.223 ( -1.759 0.000 -9.249) 9.414 12.418 ( 0.156 0.000 4.325) 4.327 12.462 ( 3.066 0.000 0.593) 3.123 12.745 ( -4.193 0.000 11.030) 11.800 12.981 ( -0.220 0.000 -13.154) 13.156 13.648 ( 6.476 0.000 4.579) 7.931 13.711 ( 1.161 0.000 6.352) 6.457 13.749 ( 3.191 0.000 -0.446) 3.222 13.901 ( -1.791 0.000 -8.384) 8.573 22.526 ( 1.063 0.000 9.652) 9.710 22.610 ( -2.108 0.000 9.806) 10.030 22.702 ( 0.716 0.000 -9.136) 9.164 22.797 ( -2.216 0.000 -10.411) 10.644 23.298 ( 4.467 0.000 4.028) 6.014 23.375 ( 3.314 0.000 -4.222) 5.368 23.624 ( -6.661 0.000 5.122) 8.403 23.638 ( -8.735 0.000 1.976) 8.955 23.739 ( -1.615 0.000 0.602) 1.724 23.807 ( 1.852 0.000 -5.285) 5.600 24.223 ( -0.267 0.000 5.698) 5.704 24.287 ( -0.742 0.000 -1.210) 1.420 24.442 ( -3.649 0.000 1.494) 3.943 24.509 ( -3.424 0.000 -5.519) 6.495 25.161 ( 5.023 0.000 11.049) 12.138 25.393 ( 4.773 0.000 -13.630) 14.442 ======================= Grid point 130 (45/60) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.000 0.000 2.563) 2.563 1.816 ( 0.000 0.000 -2.922) 2.922 2.468 ( 0.000 0.000 3.863) 3.863 2.524 ( 0.000 0.000 -3.023) 3.023 2.564 ( 0.000 0.000 14.272) 14.272 2.597 ( 0.000 0.000 15.500) 15.500 2.789 ( 0.000 0.000 -2.799) 2.799 2.871 ( 0.000 0.000 -12.095) 12.095 3.175 ( 0.000 0.000 4.408) 4.408 3.236 ( 0.000 0.000 -2.196) 2.196 3.489 ( -0.000 0.000 14.742) 14.742 3.490 ( 0.000 0.000 11.141) 11.141 3.673 ( 0.000 0.000 14.733) 14.733 3.712 ( 0.000 0.000 -9.880) 9.880 3.844 ( 0.000 0.000 -20.917) 20.917 3.897 ( -0.000 0.000 -10.315) 10.315 3.914 ( 0.000 0.000 13.541) 13.541 4.159 ( 0.000 0.000 13.026) 13.026 4.183 ( 0.000 0.000 -1.589) 1.589 4.230 ( 0.000 0.000 8.220) 8.220 4.266 ( 0.000 0.000 -2.087) 2.087 4.338 ( -0.000 0.000 -2.113) 2.113 4.364 ( 0.000 0.000 -22.828) 22.828 4.445 ( 0.000 0.000 -9.788) 9.788 4.809 ( 0.000 0.000 0.582) 0.582 4.909 ( 0.000 0.000 -11.827) 11.827 4.944 ( 0.000 0.000 2.503) 2.503 4.994 ( -0.000 0.000 -2.577) 2.577 5.131 ( 0.000 0.000 3.830) 3.830 5.177 ( 0.000 0.000 -2.501) 2.501 5.398 ( 0.000 0.000 9.819) 9.819 5.417 ( 0.000 0.000 6.763) 6.763 5.480 ( 0.000 0.000 18.074) 18.074 5.573 ( 0.000 0.000 2.340) 2.340 5.645 ( -0.000 0.000 -2.371) 2.371 5.650 ( 0.000 0.000 -0.381) 0.381 5.824 ( -0.000 0.000 -17.326) 17.326 5.828 ( 0.000 0.000 -14.787) 14.787 6.024 ( 0.000 0.000 1.564) 1.564 6.050 ( 0.000 0.000 3.572) 3.572 6.069 ( -0.000 0.000 1.454) 1.454 6.074 ( 0.000 0.000 -3.807) 3.807 6.298 ( 0.000 0.000 0.559) 0.559 6.300 ( 0.000 0.000 0.437) 0.437 6.373 ( 0.000 0.000 6.634) 6.634 6.532 ( 0.000 0.000 -9.988) 9.988 6.829 ( 0.000 0.000 18.276) 18.276 6.979 ( -0.000 0.000 12.077) 12.077 7.008 ( 0.000 0.000 5.776) 5.776 7.158 ( 0.000 0.000 -7.500) 7.500 7.411 ( 0.000 0.000 -9.008) 9.008 7.533 ( 0.000 0.000 -15.542) 15.542 7.863 ( -0.000 0.000 0.751) 0.751 7.885 ( 0.000 0.000 -1.462) 1.462 7.967 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 -0.841) 0.841 8.157 ( 0.000 0.000 0.246) 0.246 8.197 ( 0.000 0.000 -4.269) 4.269 8.533 ( 0.000 0.000 4.688) 4.688 8.599 ( 0.000 0.000 -1.481) 1.481 8.928 ( 0.000 0.000 5.731) 5.731 8.992 ( 0.000 0.000 -2.525) 2.525 9.460 ( 0.000 0.000 7.980) 7.980 9.609 ( 0.000 0.000 -7.892) 7.892 10.120 ( 0.000 0.000 7.450) 7.450 10.242 ( 0.000 0.000 -5.380) 5.380 10.442 ( 0.000 0.000 10.564) 10.564 10.669 ( 0.000 0.000 -13.289) 13.289 11.022 ( 0.000 0.000 9.635) 9.635 11.208 ( 0.000 0.000 -10.559) 10.559 12.041 ( 0.000 0.000 8.627) 8.627 12.207 ( 0.000 0.000 -9.338) 9.338 12.418 ( 0.000 0.000 4.444) 4.444 12.488 ( 0.000 0.000 -3.200) 3.200 12.704 ( 0.000 0.000 15.842) 15.842 12.979 ( 0.000 0.000 -13.611) 13.611 13.702 ( 0.000 0.000 10.795) 10.795 13.714 ( 0.000 0.000 4.631) 4.631 13.801 ( 0.000 0.000 -4.606) 4.606 13.882 ( 0.000 0.000 -8.541) 8.541 22.559 ( -0.000 0.000 9.304) 9.304 22.567 ( 0.000 0.000 9.549) 9.549 22.719 ( 0.000 0.000 -7.733) 7.733 22.764 ( 0.000 0.000 -11.724) 11.724 23.385 ( 0.000 0.000 3.559) 3.559 23.454 ( 0.000 0.000 -3.871) 3.871 23.498 ( 0.000 0.000 2.119) 2.119 23.503 ( -0.000 0.000 0.811) 0.811 23.738 ( 0.000 0.000 4.079) 4.079 23.826 ( 0.000 0.000 -4.847) 4.847 24.221 ( 0.000 0.000 5.660) 5.660 24.279 ( 0.000 0.000 -0.872) 0.872 24.404 ( 0.000 0.000 1.475) 1.475 24.475 ( 0.000 0.000 -5.718) 5.718 25.212 ( 0.000 0.000 11.130) 11.130 25.440 ( 0.000 0.000 -13.083) 13.083 ======================= Grid point 135 (46/60) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 0.000 17.610 23.294) 29.202 1.481 ( 0.000 23.281 23.730) 33.244 1.666 ( 0.000 12.339 -23.917) 26.913 1.809 ( 0.000 17.041 -6.139) 18.113 2.032 ( 0.000 14.529 -0.297) 14.532 2.089 ( 0.000 17.704 -8.378) 19.586 2.550 ( 0.000 22.332 33.054) 39.891 2.997 ( 0.000 -6.519 9.648) 11.644 3.180 ( 0.000 -7.998 -9.593) 12.490 3.193 ( 0.000 9.181 -29.800) 31.183 3.390 ( 0.000 -3.108 0.795) 3.208 3.449 ( 0.000 -3.946 -3.190) 5.074 3.529 ( 0.000 1.245 5.445) 5.586 3.579 ( 0.000 0.467 -0.535) 0.710 3.769 ( 0.000 0.733 10.117) 10.143 3.876 ( 0.000 3.582 9.622) 10.267 3.995 ( 0.000 1.187 -9.373) 9.448 4.030 ( 0.000 -1.887 4.459) 4.841 4.080 ( 0.000 -0.809 -0.001) 0.809 4.092 ( 0.000 1.546 -9.010) 9.141 4.393 ( 0.000 4.839 8.376) 9.674 4.527 ( 0.000 -2.288 -3.888) 4.511 4.541 ( 0.000 1.962 8.399) 8.625 4.708 ( 0.000 2.910 -6.134) 6.789 4.751 ( 0.000 -6.006 2.443) 6.484 4.763 ( 0.000 -1.970 16.543) 16.660 4.809 ( 0.000 -3.283 -2.809) 4.321 4.942 ( 0.000 6.765 -0.058) 6.765 4.997 ( 0.000 -0.471 -5.173) 5.195 5.132 ( 0.000 1.678 -16.006) 16.094 5.172 ( 0.000 -6.256 10.485) 12.209 5.280 ( 0.000 4.932 9.573) 10.769 5.330 ( 0.000 -2.738 -5.335) 5.996 5.434 ( 0.000 2.140 -6.259) 6.615 5.671 ( 0.000 14.492 6.897) 16.050 5.791 ( 0.000 12.738 -5.412) 13.840 5.811 ( 0.000 -0.557 -1.103) 1.236 5.873 ( 0.000 0.274 -4.738) 4.746 6.053 ( 0.000 5.670 4.443) 7.203 6.092 ( 0.000 -1.829 1.564) 2.407 6.138 ( 0.000 1.206 -3.065) 3.294 6.212 ( 0.000 4.211 -9.607) 10.489 6.424 ( 0.000 0.879 3.838) 3.937 6.454 ( 0.000 2.344 1.792) 2.951 6.502 ( 0.000 -17.468 10.959) 20.621 6.643 ( 0.000 -14.176 -3.876) 14.696 6.726 ( 0.000 -10.773 3.293) 11.265 6.818 ( 0.000 -13.308 -5.445) 14.379 7.072 ( 0.000 -4.282 2.716) 5.071 7.075 ( 0.000 -0.808 2.519) 2.645 7.139 ( 0.000 2.107 -2.713) 3.435 7.148 ( 0.000 -7.254 -4.683) 8.635 7.319 ( 0.000 -0.401 -1.070) 1.143 7.397 ( 0.000 -1.471 -8.166) 8.297 7.858 ( 0.000 -6.309 1.987) 6.614 7.885 ( 0.000 -6.456 -0.929) 6.522 8.021 ( 0.000 -18.885 2.075) 18.998 8.060 ( 0.000 -18.749 -1.905) 18.846 8.428 ( 0.000 -8.340 11.250) 14.004 8.565 ( 0.000 -16.039 -2.508) 16.234 8.923 ( 0.000 1.580 1.969) 2.525 8.948 ( 0.000 -3.485 1.023) 3.632 9.820 ( 0.000 -4.581 8.167) 9.364 9.971 ( 0.000 -6.315 -7.840) 10.067 10.381 ( 0.000 15.143 15.053) 21.352 10.713 ( 0.000 21.902 -20.865) 30.249 11.025 ( 0.000 1.849 10.557) 10.718 11.052 ( 0.000 14.163 0.984) 14.197 11.114 ( 0.000 12.327 -4.139) 13.003 11.219 ( 0.000 3.020 -10.172) 10.611 12.135 ( 0.000 5.529 5.417) 7.740 12.204 ( 0.000 1.136 -0.053) 1.137 12.258 ( 0.000 0.629 4.788) 4.829 12.430 ( 0.000 -4.063 -10.677) 11.424 12.776 ( 0.000 -11.588 6.922) 13.498 12.885 ( 0.000 -7.841 -5.525) 9.592 13.251 ( 0.000 8.375 5.101) 9.807 13.353 ( 0.000 12.316 -6.219) 13.797 13.789 ( 0.000 -3.017 10.450) 10.877 13.967 ( 0.000 -2.128 -8.589) 8.849 22.646 ( 0.000 0.586 9.723) 9.740 22.660 ( 0.000 -1.227 12.171) 12.233 22.837 ( 0.000 0.738 -10.699) 10.725 22.873 ( 0.000 2.958 -11.590) 11.962 23.455 ( 0.000 9.114 3.864) 9.899 23.521 ( 0.000 1.113 3.066) 3.262 23.550 ( 0.000 7.478 -5.819) 9.475 23.568 ( 0.000 0.499 -2.049) 2.109 24.103 ( 0.000 2.170 0.614) 2.255 24.116 ( 0.000 2.512 -0.723) 2.614 24.475 ( 0.000 2.745 3.393) 4.364 24.538 ( 0.000 3.452 -3.261) 4.749 24.577 ( 0.000 -3.897 5.284) 6.565 24.603 ( 0.000 -2.649 1.002) 2.832 24.668 ( 0.000 -4.773 3.687) 6.031 24.818 ( 0.000 -1.797 -10.279) 10.435 ======================= Grid point 136 (47/60) ======================= q-point: ( 0.12 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 17.702 14.400 19.421) 29.964 1.599 ( 11.008 18.851 19.962) 29.581 1.829 ( 8.651 13.091 -12.142) 19.841 1.887 ( 11.101 12.571 -11.273) 20.208 2.069 ( 3.745 13.099 1.220) 13.678 2.196 ( 10.176 16.542 -13.215) 23.491 2.682 ( 14.109 20.888 28.773) 38.252 3.056 ( 4.693 -4.851 7.857) 10.358 3.140 ( 3.276 3.295 -9.461) 10.540 3.303 ( 2.866 -2.652 -7.772) 8.698 3.391 ( 0.072 -2.410 -0.164) 2.417 3.438 ( -1.486 -4.053 -3.673) 5.668 3.611 ( 5.819 0.576 -1.798) 6.118 3.623 ( 6.272 0.796 -2.941) 6.973 3.742 ( -5.377 1.428 6.787) 8.776 3.835 ( 1.814 1.098 9.155) 9.397 3.908 ( -4.121 2.145 -7.846) 9.119 3.991 ( -0.496 3.251 -6.446) 7.236 4.167 ( 4.838 -0.120 5.581) 7.387 4.201 ( -0.779 -1.353 3.654) 3.974 4.258 ( -2.295 3.890 -0.767) 4.581 4.344 ( -12.077 2.346 -3.756) 12.863 4.653 ( -0.054 -1.854 6.139) 6.413 4.689 ( -2.534 -1.917 2.931) 4.323 4.730 ( -2.704 -0.444 10.271) 10.631 4.765 ( -0.858 -1.288 -1.014) 1.850 4.822 ( 2.164 -0.589 -1.044) 2.474 4.973 ( 0.461 3.156 1.599) 3.568 5.080 ( 11.766 3.289 -5.106) 13.242 5.126 ( 1.585 0.822 -13.944) 14.058 5.180 ( 2.841 -2.874 4.778) 6.258 5.270 ( -2.303 -0.858 -4.909) 5.490 5.342 ( 1.600 1.038 7.119) 7.370 5.440 ( -0.801 -0.068 -2.408) 2.539 5.663 ( 0.359 13.034 6.703) 14.661 5.759 ( -2.010 10.145 -2.376) 10.611 5.847 ( 1.334 1.452 -3.586) 4.093 5.877 ( 0.691 0.817 -3.184) 3.359 5.995 ( -3.813 3.161 3.243) 5.920 6.055 ( -2.603 -2.841 -1.123) 4.013 6.192 ( 3.946 3.043 -1.877) 5.325 6.225 ( 0.722 3.544 -4.360) 5.665 6.325 ( -6.126 -6.380 5.311) 10.317 6.401 ( -4.539 -0.598 -2.576) 5.253 6.557 ( -0.781 -3.684 9.067) 9.818 6.672 ( 1.505 -6.472 -1.995) 6.938 6.745 ( -4.109 -4.696 3.241) 7.031 6.751 ( -3.867 -8.119 7.387) 11.638 6.818 ( -5.441 -4.832 -3.512) 8.081 6.880 ( -1.921 -11.284 -5.942) 12.896 7.299 ( 5.107 -5.790 -1.308) 7.830 7.336 ( 2.572 -1.880 -3.834) 4.985 7.383 ( 7.891 1.209 -2.352) 8.322 7.415 ( 2.863 0.913 -5.679) 6.425 7.942 ( 4.119 -10.797 0.215) 11.558 7.958 ( 3.693 -11.089 -1.411) 11.772 8.023 ( 1.611 -16.862 1.409) 16.997 8.056 ( 0.806 -16.974 -1.891) 17.098 8.526 ( 7.793 -5.853 11.343) 14.955 8.685 ( 8.111 -11.775 -5.154) 15.199 8.902 ( -1.619 0.006 3.614) 3.961 8.958 ( 1.981 -6.417 -0.649) 6.747 9.769 ( -4.921 -4.127 8.074) 10.317 9.918 ( -5.051 -5.662 -7.757) 10.851 10.357 ( -2.691 13.703 13.431) 19.376 10.620 ( -9.256 19.557 -14.009) 25.776 10.890 ( -11.732 13.028 3.451) 17.869 10.981 ( -7.425 13.718 -7.064) 17.124 11.051 ( -0.013 1.299 8.164) 8.267 11.220 ( -0.470 1.843 -9.324) 9.516 12.172 ( -5.299 -4.802 8.709) 11.269 12.237 ( 7.632 4.104 5.243) 10.128 12.290 ( 2.568 2.204 -2.155) 4.012 12.379 ( -2.234 -2.257 -8.376) 8.958 12.835 ( 2.815 -8.618 3.124) 9.590 12.923 ( 2.463 -5.909 -6.461) 9.096 13.329 ( 7.648 7.238 5.009) 11.661 13.431 ( 7.820 10.112 -6.197) 14.206 13.779 ( -1.092 -2.930 10.401) 10.861 13.956 ( -1.136 -2.098 -8.568) 8.894 22.609 ( -3.003 0.707 11.090) 11.511 22.659 ( -0.309 0.004 10.565) 10.569 22.811 ( -3.258 2.852 -10.990) 11.812 22.852 ( -0.718 1.253 -10.040) 10.143 23.363 ( -5.610 6.400 3.738) 9.295 23.432 ( -4.846 3.999 -3.567) 7.225 23.583 ( 3.235 1.745 5.057) 6.252 23.672 ( 4.284 1.757 -4.443) 6.417 24.036 ( -7.020 2.150 1.795) 7.558 24.064 ( -5.208 2.629 -1.298) 5.976 24.314 ( -6.287 2.018 6.388) 9.187 24.375 ( -4.866 1.004 -0.715) 5.019 24.621 ( -4.147 -3.278 2.521) 5.856 24.683 ( -0.890 -1.612 -2.826) 3.373 24.805 ( 9.308 -2.219 4.605) 10.619 24.962 ( 14.676 -1.466 -12.157) 19.114 ======================= Grid point 137 (48/60) ======================= q-point: ( 0.25 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 12.434 14.710 10.251) 21.819 1.836 ( 9.643 13.194 7.277) 17.890 1.973 ( 9.462 11.119 6.170) 15.850 2.115 ( 9.232 8.790 0.167) 12.749 2.221 ( 11.066 7.708 -5.861) 14.704 2.435 ( 12.850 11.223 -17.267) 24.274 3.069 ( 6.062 1.434 10.849) 12.510 3.122 ( 12.902 10.198 17.453) 23.981 3.218 ( -7.410 -0.461 -3.223) 8.094 3.334 ( 9.650 -1.690 -0.102) 9.798 3.432 ( 10.565 3.916 6.628) 13.072 3.465 ( 3.158 -2.633 4.952) 6.437 3.628 ( 0.826 3.315 3.700) 5.036 3.694 ( -1.396 -0.451 -0.637) 1.600 3.744 ( -2.190 -0.989 -3.856) 4.543 3.860 ( 4.480 -0.801 -11.515) 12.382 3.917 ( -3.445 6.979 -5.408) 9.477 3.940 ( -6.910 7.485 -4.346) 11.075 4.077 ( -2.044 -0.025 7.160) 7.446 4.194 ( -0.924 1.632 -3.601) 4.061 4.236 ( 5.377 1.982 5.699) 8.082 4.325 ( 3.807 -1.356 -3.105) 5.096 4.575 ( -6.357 0.621 -1.841) 6.647 4.594 ( -3.493 1.687 -1.849) 4.297 4.684 ( -0.385 1.097 10.643) 10.707 4.809 ( -0.131 -1.053 -2.327) 2.557 4.831 ( 2.494 0.451 0.493) 2.582 4.983 ( 0.328 0.252 -9.553) 9.562 5.195 ( 1.831 -0.668 1.712) 2.594 5.197 ( 2.541 1.884 -4.380) 5.403 5.304 ( 6.193 -0.999 4.126) 7.509 5.329 ( 0.390 0.835 5.293) 5.373 5.386 ( 4.718 0.031 -1.395) 4.921 5.439 ( 6.243 -1.579 -2.226) 6.813 5.684 ( 2.266 11.098 0.666) 11.346 5.725 ( -1.431 9.784 -2.061) 10.101 5.890 ( 4.003 0.691 1.198) 4.235 5.894 ( -3.827 0.526 3.040) 4.915 5.926 ( 1.968 -1.071 1.756) 2.847 6.026 ( -0.406 -4.793 -3.275) 5.819 6.167 ( -5.772 -4.997 2.192) 7.943 6.218 ( -6.052 -1.972 -0.914) 6.430 6.282 ( 2.420 4.647 -2.600) 5.849 6.311 ( -1.215 3.876 -6.979) 8.075 6.474 ( -5.005 1.772 6.541) 8.424 6.553 ( -5.799 -1.492 -1.033) 6.077 6.742 ( 2.084 3.345 5.717) 6.943 6.768 ( 2.239 -7.833 4.803) 9.457 6.848 ( 5.501 -7.116 4.413) 10.019 6.945 ( 4.674 -11.385 -6.681) 14.004 7.343 ( 0.950 -5.848 -4.006) 7.152 7.395 ( 2.855 -4.093 -7.586) 9.080 7.502 ( 4.850 -2.543 -1.543) 5.689 7.510 ( 4.784 -2.661 -1.702) 5.733 7.950 ( -1.093 -13.321 -0.089) 13.366 7.961 ( -1.868 -13.985 -0.917) 14.139 8.102 ( 4.284 -13.385 -0.238) 14.056 8.122 ( 4.098 -13.301 -2.173) 14.087 8.620 ( 0.204 0.437 7.366) 7.382 8.737 ( -2.770 1.267 -4.928) 5.794 8.906 ( 2.497 -5.048 8.815) 10.461 9.030 ( 3.159 -8.674 -4.822) 10.414 9.642 ( -7.291 -3.248 7.924) 11.247 9.788 ( -7.367 -4.475 -7.704) 11.560 10.266 ( -6.004 9.901 8.806) 14.547 10.403 ( -10.173 12.440 -5.958) 17.138 10.699 ( -6.262 14.159 7.470) 17.190 10.876 ( -2.932 13.149 -9.880) 16.707 11.045 ( -1.086 0.055 5.806) 5.906 11.200 ( -1.430 -0.800 -9.123) 9.269 12.068 ( -4.380 -4.840 8.720) 10.892 12.232 ( -3.861 -4.546 -8.661) 10.516 12.387 ( 2.033 0.130 4.079) 4.559 12.399 ( 4.494 2.743 3.045) 6.082 12.820 ( -3.173 -2.673 4.981) 6.483 12.974 ( 2.339 -0.990 -10.895) 11.187 13.518 ( 9.843 4.178 5.348) 11.956 13.620 ( 9.390 5.436 -5.202) 12.033 13.749 ( -1.640 -2.138 9.748) 10.113 13.923 ( -2.058 -1.915 -8.543) 8.994 22.555 ( -1.840 1.913 10.644) 10.970 22.645 ( -1.144 0.232 10.144) 10.211 22.746 ( -2.494 2.939 -9.782) 10.514 22.836 ( -1.313 0.244 -10.144) 10.232 23.290 ( -1.284 3.626 4.512) 5.929 23.374 ( -1.009 2.751 -4.650) 5.496 23.621 ( -0.017 -1.291 6.540) 6.667 23.725 ( 0.605 -1.314 -4.107) 4.354 23.869 ( -8.349 3.470 3.528) 9.705 23.936 ( -6.015 4.476 -3.273) 8.181 24.252 ( -1.620 1.363 5.089) 5.512 24.314 ( -1.764 0.432 -1.583) 2.409 24.527 ( -4.704 -0.897 2.847) 5.571 24.610 ( -4.281 0.932 -5.629) 7.133 25.002 ( 9.030 -1.548 9.561) 13.242 25.215 ( 9.990 -2.895 -13.401) 16.964 ======================= Grid point 138 (49/60) ======================= q-point: ( 0.38 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 2.627 15.457 2.082) 15.817 1.946 ( 2.834 14.152 -1.580) 14.520 2.236 ( 15.346 5.867 10.224) 19.351 2.340 ( 12.666 3.316 5.276) 14.116 2.442 ( 10.901 4.854 1.985) 12.097 2.691 ( 10.652 4.831 -14.044) 18.277 2.910 ( -10.300 1.356 5.026) 11.540 2.977 ( -12.666 -0.491 -2.056) 12.841 3.396 ( -0.228 -1.183 12.093) 12.153 3.421 ( 1.998 3.310 10.608) 11.290 3.523 ( -2.978 2.697 5.006) 6.419 3.603 ( -5.803 8.032 5.638) 11.400 3.658 ( -2.868 2.051 7.465) 8.255 3.738 ( -0.637 0.904 -12.157) 12.208 3.757 ( 2.700 1.297 -0.997) 3.157 3.776 ( 4.004 -0.322 -3.836) 5.555 3.827 ( 14.601 7.773 -0.077) 16.541 4.023 ( 7.392 1.866 -3.154) 8.251 4.084 ( 3.896 2.410 1.728) 4.897 4.238 ( 4.038 1.933 1.937) 4.878 4.358 ( 1.584 1.313 -3.347) 3.929 4.401 ( 1.659 1.905 -2.151) 3.318 4.457 ( -5.807 1.395 -1.138) 6.080 4.514 ( -2.655 5.695 -8.698) 10.730 4.717 ( 2.184 -2.652 4.065) 5.322 4.832 ( 4.237 0.019 -6.586) 7.831 4.900 ( 3.991 0.464 1.558) 4.309 5.009 ( 1.721 1.897 -10.465) 10.774 5.173 ( -3.275 -1.281 5.624) 6.633 5.216 ( -1.291 0.829 -0.594) 1.645 5.359 ( 2.245 -0.537 6.266) 6.678 5.387 ( 3.519 -0.435 5.055) 6.175 5.406 ( 0.630 2.207 4.985) 5.488 5.592 ( 3.717 -1.649 -8.480) 9.405 5.702 ( 0.197 8.762 3.002) 9.264 5.768 ( 4.328 6.992 -5.896) 10.119 5.795 ( -2.591 5.378 5.312) 7.991 5.949 ( -2.231 -4.358 -7.095) 8.620 5.996 ( 3.909 -1.657 6.185) 7.502 6.026 ( -2.919 -5.316 0.592) 6.093 6.058 ( -3.734 -2.499 -0.549) 4.527 6.085 ( -4.259 -2.486 -5.104) 7.097 6.298 ( 0.786 3.526 0.162) 3.616 6.327 ( 1.102 4.910 -2.885) 5.801 6.408 ( -1.058 0.810 4.845) 5.025 6.520 ( 1.494 -0.645 -6.590) 6.788 6.808 ( 4.536 5.792 10.644) 12.939 6.833 ( 4.614 -3.774 8.260) 10.186 6.948 ( 3.593 -6.149 6.468) 9.621 7.038 ( 4.312 -7.766 -6.809) 11.192 7.346 ( -0.584 -6.153 -4.990) 7.944 7.441 ( 1.782 -6.596 -10.600) 12.611 7.558 ( 0.192 -13.732 -0.981) 13.768 7.571 ( 0.828 -12.814 -1.639) 12.945 7.923 ( -1.182 -8.831 0.176) 8.911 7.941 ( 0.143 -7.068 -2.102) 7.375 8.165 ( 1.907 -11.403 -0.496) 11.572 8.184 ( 1.936 -10.730 -2.397) 11.164 8.577 ( -2.980 2.851 5.126) 6.579 8.656 ( -3.899 4.249 -2.714) 6.374 8.943 ( 0.574 -2.031 7.480) 7.772 9.042 ( -1.311 -2.714 -3.973) 4.987 9.505 ( -5.643 -2.338 7.796) 9.904 9.650 ( -5.749 -3.081 -7.608) 10.021 10.161 ( -3.664 5.768 6.334) 9.318 10.262 ( -4.029 5.079 -4.607) 7.953 10.632 ( -1.255 14.766 10.616) 18.229 10.853 ( 0.291 13.199 -11.378) 17.429 11.007 ( -2.447 -1.816 6.325) 7.021 11.168 ( -1.555 -3.697 -9.680) 10.478 12.007 ( -1.863 -4.967 8.659) 10.154 12.173 ( -1.864 -4.877 -9.306) 10.671 12.386 ( -0.637 -2.204 5.871) 6.304 12.466 ( 1.261 0.679 -2.058) 2.507 12.763 ( -1.835 1.727 12.347) 12.601 13.008 ( 1.059 2.132 -13.033) 13.248 13.673 ( 4.120 0.746 6.894) 8.066 13.706 ( 0.710 0.208 8.536) 8.568 13.788 ( 5.099 3.320 -5.011) 7.883 13.882 ( -1.787 -1.526 -8.433) 8.755 22.544 ( 0.623 1.581 9.708) 9.856 22.613 ( -1.968 0.336 9.751) 9.953 22.721 ( -0.069 1.648 -9.059) 9.208 22.800 ( -2.082 0.255 -10.386) 10.596 23.313 ( 3.393 1.250 4.206) 5.546 23.393 ( 2.895 1.623 -4.407) 5.517 23.556 ( -6.075 -3.378 5.369) 8.783 23.643 ( -8.105 -1.934 -4.034) 9.258 23.779 ( -0.545 4.758 5.527) 7.313 23.876 ( -0.477 5.026 -4.857) 7.006 24.224 ( -1.175 -0.460 4.705) 4.872 24.289 ( -0.954 -0.160 -2.212) 2.415 24.452 ( -2.506 1.947 3.570) 4.777 24.542 ( -2.305 3.553 -5.661) 7.070 25.143 ( 4.872 -1.922 10.458) 11.697 25.360 ( 4.697 -3.268 -12.650) 13.884 ======================= Grid point 139 (50/60) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 0.000 15.198 1.757) 15.299 1.972 ( 0.000 14.311 -2.408) 14.512 2.499 ( 0.000 3.515 2.565) 4.352 2.542 ( 0.000 -0.645 15.728) 15.741 2.547 ( -0.000 2.787 -3.285) 4.308 2.642 ( 0.000 2.765 8.573) 9.008 2.797 ( 0.000 0.974 -1.238) 1.575 2.897 ( 0.000 2.023 -13.464) 13.616 3.326 ( 0.000 4.161 12.557) 13.228 3.436 ( -0.000 17.669 2.062) 17.789 3.477 ( -0.000 6.899 3.164) 7.590 3.498 ( 0.000 0.767 12.677) 12.700 3.641 ( 0.000 -3.255 12.822) 13.228 3.709 ( 0.000 -10.978 -19.550) 22.421 3.732 ( 0.000 1.830 -8.432) 8.629 3.877 ( 0.000 -2.198 -9.591) 9.840 3.990 ( 0.000 6.189 14.381) 15.656 4.217 ( -0.000 2.371 4.331) 4.937 4.223 ( 0.000 7.092 10.094) 12.337 4.301 ( 0.000 5.214 -7.753) 9.343 4.306 ( -0.000 5.907 8.951) 10.724 4.319 ( 0.000 -1.642 0.958) 1.901 4.372 ( 0.000 0.804 -18.398) 18.415 4.514 ( 0.000 3.540 -11.889) 12.405 4.739 ( -0.000 -4.055 4.357) 5.952 4.908 ( 0.000 0.869 -14.413) 14.440 4.956 ( 0.000 1.289 1.842) 2.249 5.021 ( -0.000 2.513 -4.145) 4.847 5.127 ( 0.000 0.723 4.558) 4.615 5.191 ( 0.000 2.208 -3.598) 4.222 5.370 ( 0.000 -2.011 10.713) 10.900 5.413 ( -0.000 -3.197 10.253) 10.740 5.452 ( 0.000 1.732 5.859) 6.110 5.599 ( -0.000 -2.459 -8.351) 8.705 5.706 ( 0.000 8.382 8.755) 12.120 5.796 ( -0.000 11.107 -3.203) 11.560 5.855 ( -0.000 1.032 -6.199) 6.285 5.882 ( 0.000 5.387 -11.555) 12.749 5.953 ( 0.000 -6.606 1.157) 6.706 6.020 ( 0.000 -3.801 -5.853) 6.979 6.028 ( -0.000 -1.938 3.340) 3.861 6.036 ( 0.000 -2.523 2.414) 3.492 6.314 ( 0.000 1.437 1.953) 2.425 6.351 ( 0.000 3.277 -1.951) 3.814 6.402 ( 0.000 2.416 4.940) 5.499 6.543 ( 0.000 0.844 -9.565) 9.603 6.873 ( 0.000 4.817 13.200) 14.052 6.919 ( 0.000 -6.349 11.280) 12.944 6.968 ( 0.000 -2.541 8.071) 8.461 7.091 ( 0.000 -7.026 -7.526) 10.296 7.334 ( 0.000 -6.638 -6.040) 8.975 7.470 ( 0.000 -5.259 -14.818) 15.724 7.535 ( 0.000 -22.106 0.878) 22.123 7.564 ( 0.000 -20.876 -2.032) 20.975 7.914 ( 0.000 -4.608 0.872) 4.689 7.947 ( 0.000 -2.914 -3.142) 4.285 8.182 ( 0.000 -9.085 -0.595) 9.104 8.201 ( 0.000 -8.012 -2.472) 8.385 8.542 ( 0.000 2.970 5.035) 5.846 8.615 ( 0.000 4.219 -1.983) 4.662 8.944 ( 0.000 -0.247 6.171) 6.176 9.021 ( 0.000 -0.362 -3.154) 3.175 9.445 ( 0.000 -1.924 7.753) 7.988 9.588 ( 0.000 -2.448 -7.529) 7.917 10.126 ( 0.000 3.889 6.081) 7.218 10.226 ( 0.000 2.492 -4.686) 5.308 10.623 ( 0.000 14.926 11.508) 18.847 10.865 ( 0.000 15.169 -14.128) 20.729 10.973 ( 0.000 -4.340 9.006) 9.998 11.150 ( 0.000 -5.186 -10.184) 11.428 11.989 ( 0.000 -5.035 8.599) 9.965 12.156 ( 0.000 -4.981 -9.360) 10.602 12.377 ( 0.000 -2.749 5.786) 6.405 12.472 ( 0.000 -0.484 -4.394) 4.420 12.747 ( -0.000 3.267 15.613) 15.951 13.018 ( 0.000 3.006 -13.284) 13.620 13.681 ( 0.000 -1.785 10.525) 10.675 13.745 ( 0.000 2.411 5.420) 5.932 13.846 ( -0.000 3.606 -5.306) 6.416 13.859 ( 0.000 -1.997 -8.545) 8.776 22.570 ( -0.000 0.931 9.207) 9.254 22.574 ( 0.000 0.651 9.604) 9.626 22.728 ( 0.000 0.844 -7.682) 7.729 22.771 ( 0.000 0.557 -11.571) 11.584 23.396 ( 0.000 0.787 4.183) 4.256 23.439 ( -0.000 -3.393 4.238) 5.428 23.478 ( 0.000 1.981 -4.605) 5.013 23.503 ( -0.000 -1.433 -2.855) 3.195 23.779 ( 0.000 3.883 5.469) 6.707 23.876 ( -0.000 4.170 -4.861) 6.405 24.211 ( 0.000 -1.234 4.686) 4.846 24.278 ( -0.000 -0.725 -2.544) 2.645 24.428 ( 0.000 3.366 3.880) 5.137 24.519 ( 0.000 4.520 -5.569) 7.172 25.192 ( 0.000 -2.094 10.545) 10.751 25.406 ( 0.000 -3.367 -12.212) 12.668 ======================= Grid point 144 (51/60) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 0.000 23.986 16.031) 28.850 1.872 ( 0.000 16.095 21.231) 26.642 1.995 ( 0.000 18.844 -19.184) 26.891 2.165 ( 0.000 15.714 -7.067) 17.230 2.361 ( 0.000 15.604 -0.640) 15.617 2.462 ( 0.000 16.028 -13.436) 20.915 2.811 ( 0.000 -11.449 7.736) 13.817 2.977 ( 0.000 -11.473 -9.847) 15.119 3.165 ( 0.000 31.527 18.905) 36.761 3.263 ( 0.000 -7.919 2.123) 8.198 3.332 ( 0.000 -3.847 -1.550) 4.147 3.489 ( 0.000 -5.913 2.837) 6.558 3.509 ( 0.000 18.505 -9.882) 20.978 3.523 ( 0.000 -6.183 -0.290) 6.190 3.815 ( 0.000 2.950 10.468) 10.876 3.953 ( 0.000 3.863 7.428) 8.373 4.038 ( 0.000 3.119 -4.186) 5.221 4.044 ( 0.000 3.665 -0.335) 3.680 4.075 ( 0.000 0.628 -2.089) 2.181 4.125 ( 0.000 1.611 -2.354) 2.852 4.519 ( 0.000 5.116 0.665) 5.159 4.539 ( 0.000 4.179 3.289) 5.318 4.587 ( 0.000 2.379 7.050) 7.441 4.690 ( 0.000 0.260 -0.327) 0.417 4.700 ( 0.000 -4.116 10.861) 11.615 4.773 ( 0.000 2.135 -6.042) 6.408 4.775 ( 0.000 3.048 6.348) 7.042 5.021 ( 0.000 3.423 1.317) 3.668 5.048 ( 0.000 -3.866 2.991) 4.889 5.068 ( 0.000 4.404 -4.276) 6.138 5.168 ( 0.000 0.029 -11.103) 11.103 5.248 ( 0.000 -4.895 -13.185) 14.064 5.436 ( 0.000 8.447 5.263) 9.952 5.510 ( 0.000 4.868 -1.965) 5.250 5.831 ( 0.000 1.288 1.837) 2.243 5.880 ( 0.000 0.402 -3.173) 3.198 5.896 ( 0.000 1.909 2.977) 3.536 5.951 ( 0.000 1.909 -1.974) 2.746 6.102 ( 0.000 -14.910 13.407) 20.051 6.139 ( 0.000 9.712 4.085) 10.536 6.195 ( 0.000 6.845 4.502) 8.193 6.200 ( 0.000 8.237 -3.584) 8.983 6.218 ( 0.000 -16.147 1.897) 16.258 6.338 ( 0.000 -0.556 -6.918) 6.940 6.503 ( 0.000 7.539 3.780) 8.434 6.535 ( 0.000 -11.963 -4.376) 12.739 6.554 ( 0.000 -9.158 -6.327) 11.131 6.560 ( 0.000 7.577 0.227) 7.581 6.960 ( 0.000 -5.299 1.144) 5.421 7.021 ( 0.000 -4.106 -5.374) 6.763 7.029 ( 0.000 -4.372 1.256) 4.548 7.141 ( 0.000 -2.572 -9.517) 9.859 7.288 ( 0.000 -9.482 1.526) 9.604 7.349 ( 0.000 -6.991 -4.951) 8.566 7.582 ( 0.000 -15.929 4.172) 16.467 7.652 ( 0.000 -13.366 -2.913) 13.680 7.672 ( 0.000 -15.821 1.744) 15.917 7.700 ( 0.000 -12.148 -1.210) 12.208 8.172 ( 0.000 -14.980 4.772) 15.722 8.188 ( 0.000 -16.900 3.504) 17.260 9.006 ( 0.000 7.361 2.483) 7.769 9.037 ( 0.000 8.618 -1.303) 8.716 9.672 ( 0.000 -9.835 6.241) 11.648 9.784 ( 0.000 -11.700 -5.718) 13.023 10.720 ( 0.000 16.311 17.216) 23.716 11.070 ( 0.000 2.078 11.665) 11.848 11.083 ( 0.000 14.997 -20.101) 25.080 11.291 ( 0.000 3.494 -12.014) 12.512 11.330 ( 0.000 12.064 0.604) 12.079 11.397 ( 0.000 14.769 -4.637) 15.479 12.080 ( 0.000 -9.301 7.910) 12.210 12.196 ( 0.000 -4.882 -2.532) 5.500 12.350 ( 0.000 3.951 -0.163) 3.954 12.417 ( 0.000 6.962 -5.664) 8.975 12.600 ( 0.000 -5.876 9.652) 11.300 12.759 ( 0.000 -4.802 -7.975) 9.310 13.400 ( 0.000 6.340 8.682) 10.751 13.565 ( 0.000 8.745 -9.268) 12.742 13.708 ( 0.000 -4.736 11.639) 12.565 13.907 ( 0.000 -3.665 -9.712) 10.381 22.661 ( 0.000 0.784 10.264) 10.294 22.664 ( 0.000 0.813 13.707) 13.731 22.856 ( 0.000 0.971 -10.439) 10.484 22.895 ( 0.000 -0.055 -10.996) 10.996 23.553 ( 0.000 1.947 2.136) 2.890 23.591 ( 0.000 2.065 -1.907) 2.811 23.600 ( 0.000 4.025 3.455) 5.305 23.696 ( 0.000 5.191 -6.847) 8.592 24.173 ( 0.000 4.694 0.955) 4.790 24.192 ( 0.000 4.923 -1.064) 5.037 24.500 ( 0.000 -2.780 9.286) 9.693 24.527 ( 0.000 -4.700 1.154) 4.840 24.533 ( 0.000 2.417 4.795) 5.370 24.573 ( 0.000 -4.544 2.708) 5.290 24.622 ( 0.000 4.363 -4.631) 6.363 24.775 ( 0.000 -1.874 -13.639) 13.767 ======================= Grid point 145 (52/60) ======================= q-point: ( 0.12 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 13.660 21.180 14.349) 29.001 1.947 ( 7.175 15.722 18.858) 25.580 2.135 ( 10.915 17.030 -17.207) 26.556 2.212 ( 4.443 15.864 -6.672) 17.774 2.394 ( 2.999 16.326 0.792) 16.618 2.520 ( 5.236 14.058 -14.412) 20.803 2.877 ( 6.398 -9.351 6.753) 13.190 3.004 ( 4.340 -6.774 -5.363) 9.669 3.211 ( -2.055 -4.928 5.032) 7.337 3.298 ( 2.121 -4.438 -1.263) 5.079 3.335 ( 5.709 17.367 9.343) 20.530 3.447 ( 1.105 1.694 2.669) 3.349 3.558 ( 3.082 -4.549 0.242) 5.500 3.657 ( 9.502 7.975 -7.387) 14.438 3.767 ( -4.456 1.747 11.370) 12.336 3.914 ( -4.342 6.168 5.523) 9.349 3.980 ( 2.022 4.791 -4.670) 6.989 4.047 ( 1.792 1.745 -2.650) 3.644 4.157 ( 2.681 -0.971 1.031) 3.032 4.188 ( 3.203 1.244 2.056) 4.004 4.403 ( -6.560 7.695 2.439) 10.402 4.449 ( -6.696 7.869 4.155) 11.137 4.660 ( -0.213 2.830 1.098) 3.043 4.692 ( 1.197 2.365 -1.293) 2.950 4.708 ( 1.437 -2.518 5.747) 6.437 4.750 ( -0.270 1.740 -0.133) 1.766 4.826 ( 2.911 0.674 1.832) 3.504 4.989 ( -2.099 -0.629 3.422) 4.063 5.111 ( 6.860 0.943 -1.967) 7.198 5.136 ( 3.302 0.734 -4.073) 5.294 5.183 ( 3.091 0.373 -5.215) 6.074 5.235 ( -0.295 -2.372 -12.459) 12.686 5.439 ( -0.190 7.637 4.471) 8.851 5.492 ( -1.723 4.642 -0.957) 5.043 5.798 ( -0.547 -0.964 5.377) 5.490 5.883 ( 0.165 0.282 -1.848) 1.877 5.922 ( -1.191 5.253 0.778) 5.442 5.953 ( 1.871 -1.324 -3.113) 3.866 6.034 ( -6.435 1.410 6.679) 9.381 6.072 ( -5.889 9.292 -0.073) 11.002 6.135 ( -1.111 -6.149 6.364) 8.919 6.252 ( 0.268 -13.774 -2.606) 14.021 6.284 ( -1.424 2.035 -0.100) 2.485 6.312 ( 4.588 5.266 -2.273) 7.345 6.464 ( -0.686 -2.894 0.839) 3.090 6.542 ( 2.437 -4.941 -4.880) 7.360 6.606 ( 4.011 -0.808 3.567) 5.428 6.673 ( 5.207 0.055 0.007) 5.207 6.756 ( -9.694 1.645 -1.794) 9.995 6.797 ( -9.502 -2.359 -4.318) 10.700 7.157 ( 3.595 -7.973 1.195) 8.827 7.252 ( 2.425 -5.972 -7.969) 10.249 7.391 ( 6.891 -8.197 -1.528) 10.817 7.402 ( 5.331 -7.621 -2.787) 9.709 7.589 ( 1.841 -14.101 3.068) 14.548 7.642 ( 0.429 -12.178 -2.170) 12.377 7.698 ( 1.629 -16.304 1.184) 16.428 7.730 ( 1.761 -14.411 -1.940) 14.648 8.302 ( 10.960 -14.248 4.875) 18.626 8.327 ( 12.316 -18.796 2.134) 22.573 8.982 ( -2.230 6.992 2.295) 7.690 9.011 ( -2.411 8.541 -1.263) 8.964 9.632 ( -3.866 -9.272 6.359) 11.889 9.746 ( -3.665 -11.014 -5.816) 12.983 10.674 ( -4.831 15.484 15.277) 22.282 10.961 ( -9.511 12.470 -10.016) 18.608 11.067 ( -3.892 3.162 4.854) 6.979 11.197 ( -10.688 13.671 3.194) 17.645 11.243 ( -4.787 5.177 -9.499) 11.830 11.315 ( -3.869 13.188 -9.847) 16.907 12.028 ( -4.928 -9.399 8.211) 13.419 12.178 ( -3.442 -9.037 -7.221) 12.069 12.381 ( 3.684 5.867 4.297) 8.152 12.419 ( 1.584 5.478 1.539) 5.906 12.711 ( 6.602 -3.740 2.882) 8.117 12.825 ( 5.709 -3.942 -8.400) 10.895 13.457 ( 5.453 5.273 8.078) 11.081 13.610 ( 4.346 7.263 -8.097) 11.714 13.703 ( -0.361 -4.111 10.967) 11.718 13.898 ( -0.909 -3.450 -9.555) 10.200 22.636 ( -1.816 1.519 11.937) 12.169 22.666 ( -0.311 0.442 11.214) 11.227 22.845 ( -1.359 1.067 -10.961) 11.097 22.871 ( -1.863 0.336 -10.035) 10.212 23.480 ( -5.824 4.390 1.582) 7.463 23.517 ( -4.811 4.264 -2.266) 6.817 23.616 ( 0.130 0.824 4.728) 4.801 23.714 ( 0.466 1.429 -5.841) 6.031 24.099 ( -6.815 4.024 2.513) 8.304 24.139 ( -4.808 4.686 -1.900) 6.977 24.351 ( -6.227 0.333 3.846) 7.327 24.390 ( -5.429 0.142 -0.216) 5.436 24.558 ( -0.729 -1.614 5.691) 5.960 24.669 ( 1.545 1.072 -4.167) 4.571 24.764 ( 9.750 -1.992 4.570) 10.951 24.917 ( 11.795 -2.860 -11.147) 16.479 ======================= Grid point 146 (53/60) ======================= q-point: ( 0.25 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 11.818 16.194 9.616) 22.234 2.128 ( 9.862 15.254 12.485) 22.042 2.285 ( 4.635 16.584 -4.361) 17.763 2.335 ( 5.960 12.578 -7.162) 15.654 2.481 ( 5.814 16.080 -0.366) 17.103 2.648 ( 7.219 10.071 -15.228) 19.633 3.000 ( 1.106 -5.460 6.192) 8.329 3.097 ( -0.284 -6.827 -2.977) 7.453 3.189 ( 3.691 -10.011 1.715) 10.807 3.249 ( 0.155 -8.003 -5.311) 9.606 3.469 ( 3.248 -2.972 8.351) 9.440 3.562 ( 3.259 -7.189 -1.647) 8.063 3.687 ( 12.416 13.686 13.451) 22.856 3.705 ( 1.385 5.100 5.449) 7.591 3.775 ( -1.008 6.026 0.015) 6.109 3.910 ( 6.674 7.577 -2.183) 10.330 4.054 ( -2.609 2.388 7.328) 8.137 4.076 ( 3.967 8.322 2.300) 9.502 4.151 ( 0.479 -2.556 0.006) 2.600 4.226 ( -5.920 8.940 -7.453) 13.058 4.316 ( 4.632 4.272 4.949) 8.013 4.390 ( 2.537 8.585 1.401) 9.061 4.623 ( -4.073 3.818 -1.754) 5.851 4.687 ( 1.529 7.724 -4.899) 9.273 4.730 ( 0.416 3.883 3.253) 5.083 4.796 ( 1.131 -0.081 -3.305) 3.494 4.843 ( 1.223 0.870 3.064) 3.411 4.993 ( 2.900 0.595 -5.162) 5.950 5.165 ( 0.975 -1.663 4.487) 4.884 5.201 ( 1.217 0.014 -7.143) 7.246 5.286 ( 7.479 -0.456 1.443) 7.630 5.354 ( 8.617 -1.606 -5.299) 10.242 5.425 ( -0.963 6.051 3.917) 7.272 5.455 ( -0.580 3.349 -0.779) 3.487 5.814 ( 0.750 -5.334 2.900) 6.117 5.869 ( -3.067 1.915 2.904) 4.637 5.887 ( -1.764 1.824 2.901) 3.854 5.917 ( -4.577 0.411 -1.710) 4.903 5.936 ( -2.524 0.303 1.361) 2.883 6.008 ( 0.278 1.719 -5.544) 5.812 6.081 ( -2.134 3.863 4.243) 6.122 6.176 ( -5.161 -1.022 -4.020) 6.621 6.331 ( 3.008 -3.179 2.250) 4.921 6.399 ( 4.168 4.032 -5.936) 8.299 6.471 ( -1.811 -1.350 4.120) 4.699 6.523 ( -4.571 -1.125 -1.386) 4.908 6.609 ( 0.253 -6.079 2.912) 6.745 6.688 ( 4.395 -3.974 -3.791) 7.034 6.759 ( 5.184 -2.846 2.178) 6.302 6.822 ( 5.974 3.587 -1.742) 7.182 7.200 ( 1.077 -7.430 0.710) 7.541 7.269 ( 0.231 -8.426 -5.638) 10.141 7.455 ( -1.438 -7.361 -1.152) 7.588 7.465 ( -0.206 -7.551 -2.639) 8.002 7.677 ( 6.135 -7.420 0.267) 9.631 7.687 ( 4.321 -6.094 -0.859) 7.520 7.740 ( 2.811 -19.397 0.164) 19.601 7.768 ( 2.602 -19.854 -2.485) 20.177 8.515 ( 8.449 -12.717 5.115) 16.102 8.571 ( 10.167 -17.302 -0.278) 20.070 8.925 ( -3.245 6.057 2.120) 7.191 8.956 ( -2.427 6.145 -1.316) 6.737 9.529 ( -6.027 -7.984 6.642) 12.008 9.648 ( -5.706 -9.425 -6.094) 12.590 10.531 ( -8.731 14.235 10.043) 19.487 10.705 ( -13.861 14.936 -8.155) 21.948 10.965 ( -5.124 0.474 7.621) 9.196 11.028 ( -5.401 13.517 6.384) 15.894 11.146 ( -4.618 2.784 -7.104) 8.919 11.261 ( -2.414 12.099 -13.449) 18.251 11.926 ( -4.515 -9.255 8.514) 13.361 12.092 ( -4.134 -9.304 -9.279) 13.775 12.405 ( -0.669 3.030 8.148) 8.719 12.492 ( 3.439 6.047 0.134) 6.958 12.778 ( 0.809 -1.995 5.608) 6.007 12.950 ( 5.560 -2.148 -11.093) 12.593 13.590 ( 6.765 2.512 7.571) 10.459 13.680 ( 0.559 -1.330 8.650) 8.770 13.739 ( 5.593 3.019 -5.386) 8.331 13.875 ( -1.177 -2.468 -9.094) 9.496 22.599 ( -1.618 2.097 10.866) 11.184 22.651 ( -1.218 0.209 10.344) 10.418 22.797 ( -2.758 1.882 -10.145) 10.680 22.839 ( -1.581 0.049 -9.784) 9.911 23.373 ( -3.871 4.151 3.613) 6.728 23.444 ( -2.298 3.965 -4.184) 6.205 23.586 ( -3.259 -2.249 5.736) 6.970 23.693 ( -2.907 -2.238 -5.656) 6.742 23.962 ( -5.712 5.384 4.651) 9.124 24.038 ( -4.288 5.447 -3.620) 7.820 24.253 ( -3.947 -1.792 3.518) 5.583 24.313 ( -3.112 -1.433 -2.854) 4.459 24.550 ( 0.018 4.369 6.418) 7.764 24.671 ( -0.386 5.503 -6.316) 8.386 24.950 ( 8.174 -3.736 8.343) 12.263 25.130 ( 8.740 -5.499 -10.835) 14.968 ======================= Grid point 147 (54/60) ======================= q-point: ( 0.38 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( 3.028 15.973 1.310) 16.311 2.274 ( 4.957 16.788 0.804) 17.523 2.412 ( 9.809 9.819 6.719) 15.420 2.457 ( 7.298 9.508 1.424) 12.070 2.602 ( 5.506 11.006 -0.378) 12.312 2.767 ( 2.415 3.380 -11.714) 12.429 2.910 ( -6.070 -1.761 2.745) 6.890 2.983 ( -7.071 0.738 -5.588) 9.042 3.273 ( -0.702 -7.996 5.507) 9.734 3.336 ( 7.314 -11.086 0.225) 13.283 3.477 ( -0.276 -5.198 8.077) 9.609 3.572 ( -2.705 -9.680 -3.764) 10.732 3.739 ( 3.354 1.010 2.980) 4.599 3.767 ( 3.672 3.720 0.159) 5.229 3.837 ( -7.353 7.491 9.572) 14.206 3.972 ( -3.702 11.897 -2.453) 12.699 4.060 ( 0.659 1.248 9.043) 9.153 4.116 ( 8.040 13.286 8.873) 17.885 4.191 ( 10.904 7.878 -5.240) 14.436 4.269 ( 6.307 3.104 -0.811) 7.076 4.400 ( 0.168 1.905 -0.381) 1.950 4.460 ( 0.950 3.378 -2.732) 4.448 4.530 ( -4.647 5.026 1.250) 6.958 4.642 ( -4.996 6.678 -7.464) 11.192 4.766 ( 3.855 9.915 3.707) 11.265 4.878 ( 6.799 4.646 -7.367) 11.050 4.939 ( 7.079 4.504 0.594) 8.412 5.057 ( 2.969 2.809 -10.904) 11.645 5.176 ( -0.269 1.757 7.937) 8.134 5.246 ( 1.120 0.947 -0.785) 1.664 5.351 ( 0.452 1.511 4.159) 4.448 5.369 ( -0.463 0.384 1.154) 1.302 5.468 ( 1.259 2.859 3.245) 4.504 5.545 ( 4.690 -2.972 -6.319) 8.412 5.786 ( -0.585 -2.903 5.504) 6.250 5.818 ( -3.413 -4.300 1.642) 5.730 5.835 ( -1.994 -3.980 -1.501) 4.698 5.870 ( 1.441 -3.583 -0.118) 3.864 5.939 ( 0.578 -0.332 2.421) 2.511 6.007 ( -1.690 -1.580 -3.484) 4.183 6.067 ( -0.967 6.359 -1.665) 6.644 6.086 ( -2.419 4.094 -2.577) 5.409 6.375 ( 0.694 4.613 2.567) 5.324 6.410 ( -0.137 -0.485 2.832) 2.877 6.438 ( -0.177 5.960 -3.708) 7.022 6.514 ( 2.558 -1.244 -7.833) 8.334 6.669 ( 3.538 -11.139 7.006) 13.626 6.793 ( 5.167 -9.947 -4.929) 12.245 6.860 ( 4.234 -2.372 6.641) 8.226 6.941 ( 6.369 4.623 -0.399) 7.880 7.204 ( -0.411 -6.394 0.766) 6.452 7.259 ( -1.865 -9.571 -3.339) 10.307 7.352 ( -7.862 -7.139 0.280) 10.623 7.411 ( -3.712 -3.130 -6.517) 8.127 7.772 ( 4.110 -10.389 1.357) 11.254 7.799 ( 2.982 -14.650 0.496) 14.958 7.812 ( 5.486 -4.161 -3.484) 7.717 7.832 ( 3.096 -21.581 -2.830) 21.985 8.602 ( 0.892 -6.129 5.768) 8.464 8.698 ( 2.580 -9.441 -3.169) 10.287 8.872 ( -1.460 2.199 4.207) 4.966 8.930 ( -0.475 -0.527 -2.031) 2.152 9.415 ( -4.719 -6.740 6.933) 10.760 9.541 ( -4.459 -7.858 -6.437) 11.093 10.373 ( -6.104 13.355 6.340) 15.994 10.481 ( -7.820 14.068 -5.191) 16.912 10.890 ( -2.297 -2.694 7.352) 8.160 10.965 ( -1.308 13.212 7.403) 15.201 11.063 ( -3.501 -1.798 -6.227) 7.367 11.212 ( -2.270 14.111 -13.917) 19.949 11.860 ( -2.055 -9.444 8.553) 12.906 12.029 ( -2.065 -9.324 -9.658) 13.583 12.381 ( -1.305 2.755 9.252) 9.742 12.523 ( 0.093 5.749 -5.476) 7.940 12.781 ( -0.056 -1.171 12.907) 12.960 13.027 ( 2.302 -1.424 -12.761) 13.045 13.653 ( 0.114 -0.818 10.048) 10.082 13.733 ( 4.150 0.782 7.089) 8.252 13.824 ( 1.138 -0.079 -7.691) 7.776 13.874 ( 2.050 0.921 -7.453) 7.784 22.580 ( -0.220 1.711 9.731) 9.882 22.620 ( -1.704 0.254 9.669) 9.821 22.756 ( -1.118 1.611 -8.801) 9.017 22.804 ( -1.788 0.081 -10.250) 10.405 23.341 ( 0.692 1.570 4.814) 5.111 23.432 ( 1.155 2.205 -5.079) 5.657 23.495 ( -5.341 -2.790 5.630) 8.247 23.601 ( -5.643 -2.182 -5.726) 8.331 23.891 ( -1.633 5.912 5.550) 8.272 23.984 ( -1.366 5.399 -4.438) 7.121 24.190 ( -2.286 -2.836 3.828) 5.284 24.259 ( -2.089 -2.824 -3.579) 5.015 24.555 ( 0.342 8.093 5.875) 10.006 24.664 ( -0.230 8.528 -5.751) 10.288 25.076 ( 4.309 -4.874 9.021) 11.122 25.259 ( 4.226 -6.767 -10.381) 13.092 ======================= Grid point 148 (55/60) ======================= q-point: (-0.50 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 0.000 17.006 0.960) 17.033 2.319 ( 0.000 17.739 -2.290) 17.887 2.554 ( 0.000 1.864 10.714) 10.875 2.624 ( 0.000 9.204 0.126) 9.205 2.650 ( -0.000 7.617 -3.072) 8.214 2.680 ( -0.000 0.565 -0.232) 0.610 2.834 ( 0.000 2.649 0.956) 2.816 2.939 ( 0.000 2.019 -11.674) 11.847 3.236 ( -0.000 -6.417 9.432) 11.408 3.433 ( 0.000 -12.627 -10.226) 16.248 3.488 ( -0.000 -3.650 9.951) 10.599 3.526 ( 0.000 -8.529 7.278) 11.212 3.738 ( 0.000 10.744 8.538) 13.723 3.786 ( 0.000 3.294 -1.284) 3.536 3.830 ( 0.000 -0.890 -3.388) 3.503 3.858 ( -0.000 15.714 -4.732) 16.411 4.081 ( 0.000 2.301 14.952) 15.128 4.258 ( 0.000 -3.260 8.009) 8.648 4.322 ( -0.000 7.197 -4.581) 8.532 4.382 ( 0.000 1.901 6.070) 6.360 4.398 ( 0.000 3.003 -4.355) 5.291 4.401 ( -0.000 4.360 -0.462) 4.384 4.457 ( 0.000 8.248 -6.745) 10.655 4.584 ( 0.000 7.513 -8.751) 11.534 4.822 ( 0.000 14.142 5.832) 15.298 4.986 ( 0.000 7.934 -11.026) 13.583 5.003 ( -0.000 3.468 0.750) 3.548 5.088 ( -0.000 3.908 -8.229) 9.109 5.171 ( 0.000 3.603 4.937) 6.112 5.233 ( 0.000 -0.357 -0.899) 0.967 5.377 ( 0.000 4.478 5.499) 7.091 5.378 ( -0.000 -0.156 9.303) 9.304 5.475 ( -0.000 1.520 0.878) 1.756 5.557 ( -0.000 -2.016 -8.834) 9.061 5.777 ( 0.000 -8.841 2.643) 9.228 5.796 ( 0.000 -4.695 1.457) 4.916 5.856 ( 0.000 -5.609 2.989) 6.356 5.875 ( 0.000 4.717 4.643) 6.619 5.935 ( 0.000 -4.474 -3.351) 5.590 5.978 ( 0.000 -0.943 -5.069) 5.156 6.041 ( 0.000 3.747 0.134) 3.749 6.068 ( -0.000 3.529 -3.680) 5.099 6.384 ( 0.000 8.721 1.786) 8.902 6.429 ( 0.000 -2.853 3.164) 4.260 6.439 ( 0.000 8.445 -4.130) 9.401 6.544 ( 0.000 -3.092 -8.791) 9.319 6.707 ( 0.000 -12.260 8.394) 14.858 6.855 ( 0.000 -13.223 -7.386) 15.146 6.912 ( -0.000 -1.342 10.777) 10.860 7.051 ( 0.000 6.627 -0.560) 6.651 7.205 ( -0.060 -9.243 0.346) 9.250 7.205 ( 0.060 -3.340 2.291) 4.050 7.222 ( 0.000 -10.367 -1.193) 10.435 7.373 ( 0.000 -2.987 -10.846) 11.249 7.819 ( 0.000 -23.310 1.504) 23.358 7.829 ( -0.000 -1.736 1.175) 2.097 7.866 ( 0.000 -21.723 -3.151) 21.951 7.875 ( 0.000 -2.523 -4.470) 5.133 8.602 ( 0.000 -2.977 6.311) 6.978 8.712 ( 0.000 -2.893 -4.433) 5.294 8.863 ( -0.000 -2.656 5.185) 5.825 8.925 ( 0.000 -2.694 -2.213) 3.486 9.365 ( 0.000 -6.209 7.066) 9.406 9.493 ( 0.000 -7.175 -6.598) 9.747 10.310 ( -0.000 12.785 5.413) 13.884 10.404 ( 0.000 13.158 -4.549) 13.922 10.869 ( 0.000 -5.663 7.543) 9.432 10.958 ( 0.000 17.270 10.407) 20.163 11.022 ( 0.000 -7.011 -9.092) 11.481 11.186 ( 0.000 15.765 -13.939) 21.043 11.841 ( 0.000 -9.579 8.499) 12.806 12.009 ( 0.000 -9.432 -9.678) 13.514 12.366 ( 0.000 2.697 9.277) 9.661 12.520 ( 0.000 5.958 -7.357) 9.467 12.780 ( -0.000 -1.284 15.570) 15.623 13.049 ( 0.000 -1.351 -13.195) 13.264 13.652 ( 0.000 -0.284 10.060) 10.064 13.778 ( 0.000 0.333 6.930) 6.938 13.825 ( 0.000 -0.573 -8.395) 8.415 13.905 ( 0.000 1.558 -6.554) 6.737 22.590 ( -0.972 0.855 9.199) 9.289 22.590 ( 0.972 0.801 9.513) 9.596 22.748 ( 0.000 1.047 -7.829) 7.899 22.782 ( 0.000 0.371 -10.955) 10.962 23.383 ( 0.000 -1.820 5.216) 5.524 23.404 ( -0.000 -0.202 5.484) 5.488 23.475 ( 0.000 -0.799 -4.858) 4.924 23.512 ( -0.000 0.885 -6.096) 6.160 23.878 ( 0.000 5.482 5.609) 7.843 23.972 ( 0.000 5.009 -4.557) 6.772 24.167 ( -0.000 -3.070 3.937) 4.993 24.237 ( -0.000 -3.094 -3.646) 4.782 24.559 ( 0.000 9.153 5.522) 10.690 24.662 ( 0.000 9.505 -5.437) 10.950 25.119 ( 0.000 -5.278 9.095) 10.515 25.301 ( 0.000 -7.141 -10.125) 12.390 ======================= Grid point 153 (56/60) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 0.000 20.267 10.459) 22.806 2.178 ( 0.000 14.253 13.789) 19.831 2.340 ( 0.000 9.471 -10.017) 13.785 2.371 ( 0.000 1.779 -2.650) 3.191 2.568 ( 0.000 5.007 -4.215) 6.545 2.584 ( 0.000 -6.356 4.104) 7.566 2.666 ( 0.000 0.979 -12.092) 12.131 2.744 ( 0.000 -10.633 -11.522) 15.679 3.156 ( 0.000 1.522 2.719) 3.116 3.211 ( 0.000 1.216 -2.885) 3.131 3.313 ( 0.000 -10.341 2.813) 10.717 3.353 ( 0.000 -9.705 -1.102) 9.767 3.782 ( 0.000 8.349 7.279) 11.077 3.792 ( 0.000 18.574 7.284) 19.952 3.844 ( 0.000 -0.372 9.609) 9.617 3.982 ( 0.000 -2.090 -2.285) 3.096 4.102 ( 0.000 1.824 0.749) 1.972 4.119 ( 0.000 1.897 7.490) 7.727 4.158 ( 0.000 3.025 1.338) 3.308 4.159 ( 0.000 5.124 -2.400) 5.658 4.588 ( 0.000 1.967 -1.939) 2.762 4.615 ( 0.000 -2.658 8.266) 8.683 4.621 ( 0.000 2.445 3.065) 3.920 4.631 ( 0.000 1.206 5.781) 5.905 4.750 ( 0.000 4.096 5.037) 6.492 4.805 ( 0.000 -0.830 9.104) 9.141 4.885 ( 0.000 7.534 -4.434) 8.742 5.024 ( 0.000 -1.955 -8.859) 9.072 5.095 ( 0.000 -3.057 -2.447) 3.916 5.111 ( 0.000 3.422 -2.765) 4.399 5.116 ( 0.000 1.269 -4.844) 5.007 5.183 ( 0.000 -2.278 -13.325) 13.518 5.574 ( 0.000 5.599 3.312) 6.506 5.634 ( 0.000 8.039 -1.727) 8.222 5.716 ( 0.000 -9.124 5.971) 10.904 5.815 ( 0.000 -7.910 -4.161) 8.938 5.854 ( 0.000 -0.380 5.373) 5.387 5.948 ( 0.000 -9.422 5.732) 11.029 5.966 ( 0.000 0.954 -5.582) 5.663 6.026 ( 0.000 -1.110 -0.943) 1.456 6.261 ( 0.000 4.261 0.163) 4.264 6.316 ( 0.000 5.299 6.279) 8.216 6.324 ( 0.000 4.877 -5.517) 7.364 6.426 ( 0.000 5.641 -5.326) 7.758 6.460 ( 0.000 7.036 5.298) 8.807 6.561 ( 0.000 4.875 -4.524) 6.651 6.636 ( 0.000 -1.203 3.241) 3.457 6.690 ( 0.000 -3.023 -1.658) 3.448 6.867 ( 0.000 -3.990 2.395) 4.654 6.899 ( 0.000 -10.817 2.069) 11.013 6.945 ( 0.000 -5.087 5.323) 7.363 6.977 ( 0.000 -0.323 -9.516) 9.522 7.008 ( 0.000 -1.312 -6.022) 6.163 7.111 ( 0.000 -1.284 -10.781) 10.857 7.270 ( 0.000 -21.136 4.524) 21.615 7.354 ( 0.000 -19.820 -4.246) 20.269 7.632 ( 0.000 10.110 3.359) 10.654 7.676 ( 0.000 9.735 -0.879) 9.775 7.872 ( 0.000 -13.253 4.400) 13.965 7.914 ( 0.000 -12.589 0.416) 12.596 9.201 ( 0.000 11.334 3.507) 11.864 9.254 ( 0.000 12.454 -2.421) 12.687 9.443 ( 0.000 -12.190 4.643) 13.044 9.522 ( 0.000 -13.618 -3.846) 14.151 10.985 ( 0.000 9.050 14.593) 17.171 11.084 ( 0.000 -1.352 12.644) 12.716 11.290 ( 0.000 5.441 -18.061) 18.862 11.336 ( 0.000 0.380 -14.229) 14.234 11.583 ( 0.000 13.534 5.692) 14.682 11.696 ( 0.000 14.846 -6.575) 16.237 11.854 ( 0.000 -12.706 6.916) 14.467 11.988 ( 0.000 -13.344 -7.244) 15.183 12.450 ( 0.000 4.369 6.328) 7.690 12.519 ( 0.000 -2.962 9.280) 9.741 12.566 ( 0.000 6.516 -5.984) 8.847 12.673 ( 0.000 -4.326 -7.579) 8.727 13.512 ( 0.000 4.945 11.073) 12.127 13.609 ( 0.000 -4.854 12.173) 13.105 13.714 ( 0.000 6.168 -10.574) 12.242 13.822 ( 0.000 -4.715 -10.643) 11.640 22.674 ( 0.000 0.448 11.090) 11.099 22.676 ( 0.000 0.278 12.315) 12.318 22.874 ( 0.000 0.776 -10.026) 10.056 22.887 ( 0.000 -0.554 -10.022) 10.037 23.593 ( 0.000 1.983 2.726) 3.371 23.626 ( 0.000 -0.789 3.966) 4.044 23.655 ( 0.000 3.928 -3.866) 5.511 23.724 ( 0.000 -2.015 -6.734) 7.029 24.286 ( 0.000 6.225 1.131) 6.326 24.307 ( 0.000 6.200 -1.125) 6.302 24.413 ( 0.000 -6.086 1.310) 6.225 24.430 ( 0.000 -5.565 -0.214) 5.569 24.534 ( 0.000 1.081 10.615) 10.669 24.557 ( 0.000 -0.257 7.682) 7.687 24.699 ( 0.000 3.049 -7.505) 8.100 24.744 ( 0.000 -1.556 -11.426) 11.531 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.12 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 7.313 15.917 11.453) 20.929 2.285 ( 9.821 18.203 10.361) 23.134 2.437 ( 5.764 3.207 -3.545) 7.489 2.447 ( 8.323 7.373 -9.764) 14.797 2.582 ( 2.026 3.441 -0.840) 4.081 2.677 ( 7.679 -6.317 3.623) 10.583 2.720 ( 6.037 0.843 -11.400) 12.927 2.843 ( 9.121 -7.241 -11.247) 16.191 3.102 ( -4.867 2.046 2.398) 5.798 3.174 ( -3.591 0.974 -4.997) 6.230 3.289 ( -1.730 -11.150 2.897) 11.650 3.342 ( -0.705 -10.912 -2.453) 11.207 3.794 ( 0.450 4.672 10.736) 11.717 3.812 ( -0.819 3.196 10.906) 11.394 3.897 ( 8.412 13.982 4.014) 16.804 4.013 ( 1.075 -0.758 -6.873) 6.998 4.057 ( -1.356 5.779 4.047) 7.184 4.104 ( -0.330 3.822 3.164) 4.973 4.173 ( 3.415 -0.049 4.684) 5.797 4.196 ( 0.646 -0.072 1.860) 1.970 4.513 ( -3.797 3.362 7.441) 9.004 4.563 ( -2.683 -0.173 13.311) 13.580 4.664 ( 1.039 2.008 -6.430) 6.815 4.712 ( 3.975 -0.821 -1.377) 4.286 4.769 ( 2.398 4.874 3.521) 6.473 4.820 ( 1.233 -1.017 6.236) 6.437 4.878 ( -0.495 8.627 -4.163) 9.592 5.001 ( -1.154 -1.020 -8.361) 8.502 5.101 ( 1.301 -0.259 -0.568) 1.442 5.154 ( 3.070 -2.410 -3.708) 5.384 5.173 ( 5.548 3.311 -3.491) 7.344 5.214 ( 3.352 -0.712 -11.332) 11.838 5.584 ( 0.289 5.785 2.313) 6.237 5.620 ( -1.549 8.123 0.147) 8.270 5.705 ( -0.557 -6.107 5.270) 8.085 5.807 ( -0.421 -7.618 -3.881) 8.560 5.863 ( -0.766 -1.847 4.691) 5.100 5.956 ( -1.889 -0.851 -4.642) 5.083 5.961 ( 1.497 -9.928 4.258) 10.906 6.011 ( -1.290 -2.940 0.129) 3.213 6.215 ( -3.787 7.033 2.445) 8.354 6.264 ( -4.937 6.510 -1.333) 8.278 6.333 ( 0.536 2.950 0.512) 3.041 6.397 ( -0.887 6.025 -1.612) 6.300 6.484 ( 0.969 3.501 1.337) 3.870 6.558 ( -0.141 3.545 -3.814) 5.209 6.643 ( -0.076 -3.727 2.041) 4.250 6.693 ( 0.129 -4.090 -2.895) 5.012 6.790 ( -2.754 6.053 1.023) 6.728 6.870 ( -1.488 8.588 -6.147) 10.666 6.972 ( 2.974 -7.067 5.990) 9.729 7.016 ( 5.383 -15.075 -0.309) 16.010 7.112 ( 5.669 -6.218 -7.350) 11.172 7.128 ( 0.473 -3.348 -5.610) 6.550 7.287 ( 1.829 -18.417 1.927) 18.607 7.351 ( 0.192 -19.092 -3.940) 19.495 7.694 ( 5.424 11.521 3.497) 13.206 7.743 ( 5.289 11.104 -1.189) 12.357 7.975 ( 9.306 -15.555 3.695) 18.499 8.012 ( 8.626 -14.332 0.401) 16.732 9.173 ( -2.653 11.214 3.577) 12.066 9.229 ( -2.438 12.440 -2.576) 12.936 9.412 ( -3.033 -11.895 4.799) 13.180 9.494 ( -2.724 -13.329 -4.018) 14.186 10.927 ( -5.650 8.940 12.805) 16.607 11.034 ( -4.828 -1.905 11.108) 12.261 11.190 ( -9.581 5.689 -14.460) 18.255 11.258 ( -7.468 -1.237 -12.117) 14.287 11.503 ( -6.336 15.225 5.712) 17.452 11.631 ( -4.566 15.974 -8.127) 18.495 11.797 ( -4.943 -13.160 6.957) 15.685 11.941 ( -4.006 -13.937 -8.309) 16.713 12.491 ( 2.372 4.823 8.104) 9.724 12.529 ( 3.308 2.967 7.776) 8.956 12.671 ( 5.969 0.433 -4.706) 7.614 12.742 ( 5.996 -4.612 -8.439) 11.333 13.545 ( 3.203 3.700 10.403) 11.497 13.618 ( 0.919 -3.724 11.631) 12.247 13.735 ( 2.154 4.917 -9.867) 11.233 13.823 ( 0.120 -3.936 -10.210) 10.943 22.661 ( -1.139 0.883 11.402) 11.493 22.671 ( -0.679 -0.079 11.277) 11.298 22.862 ( -1.234 0.588 -10.085) 10.177 22.870 ( -1.516 -0.254 -9.661) 9.783 23.551 ( -4.024 2.980 2.523) 5.607 23.601 ( -2.696 -0.969 2.948) 4.111 23.610 ( -3.670 3.778 -2.579) 5.864 23.696 ( -2.711 -3.213 -6.028) 7.349 24.196 ( -6.671 5.401 3.141) 9.140 24.245 ( -5.010 5.424 -2.117) 7.681 24.302 ( -6.873 -4.348 2.789) 8.598 24.349 ( -5.627 -4.235 -2.269) 7.399 24.598 ( 4.880 4.591 8.478) 10.806 24.685 ( 8.121 -2.735 6.549) 10.785 24.757 ( 4.204 3.568 -7.013) 8.921 24.846 ( 7.970 -4.209 -9.300) 12.951 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.25 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 8.461 12.962 8.115) 17.477 2.454 ( 5.952 13.725 5.384) 15.900 2.547 ( 2.604 7.802 -7.138) 10.890 2.560 ( 3.687 7.403 -5.639) 10.010 2.689 ( 8.898 -0.315 4.287) 9.882 2.840 ( 6.365 0.767 -2.031) 6.725 2.878 ( 6.376 -6.575 -3.002) 9.639 2.990 ( -0.094 7.796 0.405) 7.807 3.045 ( 3.019 -8.454 -8.848) 12.605 3.094 ( -0.692 4.610 -6.305) 7.841 3.274 ( -0.030 -13.317 2.394) 13.530 3.332 ( 0.064 -13.837 -3.666) 14.314 3.766 ( -1.049 4.207 12.412) 13.147 3.832 ( 0.992 -0.147 11.033) 11.078 3.949 ( -3.934 4.380 -1.390) 6.049 4.048 ( -0.767 -4.432 -6.486) 7.892 4.118 ( 6.345 9.219 7.914) 13.707 4.165 ( 8.475 8.373 6.986) 13.811 4.238 ( 4.848 5.272 7.231) 10.178 4.293 ( 6.816 -3.814 4.602) 9.066 4.444 ( -2.898 8.157 5.236) 10.117 4.520 ( -0.626 1.397 8.337) 8.477 4.645 ( -2.649 -0.707 -9.207) 9.607 4.715 ( -4.021 -4.875 -6.166) 8.829 4.854 ( 5.770 3.986 0.601) 7.039 4.868 ( 4.934 3.629 1.546) 6.317 4.923 ( 5.785 7.982 -0.607) 9.877 5.013 ( 2.809 0.142 -8.947) 9.379 5.159 ( 4.354 2.784 4.891) 7.115 5.226 ( 4.487 -0.615 1.017) 4.642 5.311 ( 7.082 2.524 -4.754) 8.896 5.320 ( 7.274 0.665 -7.807) 10.691 5.544 ( -4.235 5.556 2.308) 7.357 5.589 ( -1.640 7.720 -1.112) 7.970 5.698 ( -1.288 -6.416 3.781) 7.558 5.755 ( -4.423 -7.714 1.292) 8.986 5.842 ( -1.035 0.191 -1.784) 2.071 5.870 ( -5.985 -0.078 -2.855) 6.632 5.962 ( -2.195 -4.300 4.040) 6.295 5.998 ( 0.198 -9.424 0.274) 9.430 6.137 ( -3.210 5.896 3.308) 7.484 6.194 ( -1.784 3.783 -1.464) 4.431 6.310 ( -3.271 -5.373 -0.323) 6.299 6.348 ( -4.272 -3.032 -2.950) 6.012 6.531 ( 4.478 9.934 1.266) 10.970 6.564 ( 1.502 6.172 -1.313) 6.486 6.657 ( 1.993 2.211 1.064) 3.161 6.712 ( 2.150 2.061 -4.767) 5.621 6.803 ( 2.572 8.550 2.168) 9.188 6.889 ( 2.537 2.906 -5.853) 7.010 7.036 ( 3.194 -8.420 3.947) 9.833 7.103 ( 0.269 -12.354 -2.461) 12.600 7.157 ( 5.552 -6.675 0.978) 8.737 7.226 ( 5.107 -7.054 -6.142) 10.657 7.330 ( 2.416 -15.241 -0.384) 15.436 7.364 ( 0.887 -18.351 -3.421) 18.689 7.813 ( 5.704 14.410 2.689) 15.729 7.851 ( 5.189 14.508 -0.513) 15.417 8.170 ( 8.469 -19.098 2.629) 21.056 8.199 ( 8.966 -18.124 0.506) 20.227 9.102 ( -4.170 10.831 3.814) 12.216 9.164 ( -3.713 12.291 -3.047) 13.197 9.331 ( -4.824 -11.126 5.209) 13.198 9.421 ( -4.301 -12.538 -4.500) 13.998 10.778 ( -8.552 9.437 8.996) 15.592 10.909 ( -6.984 -3.093 7.571) 10.755 10.955 ( -12.339 7.727 -8.416) 16.816 11.080 ( -9.211 -4.014 -9.296) 13.688 11.388 ( -4.652 16.213 7.516) 18.466 11.557 ( -2.842 15.117 -10.577) 18.667 11.696 ( -4.564 -13.165 7.447) 15.799 11.859 ( -3.733 -13.528 -9.825) 17.131 12.514 ( 0.035 6.938 11.132) 13.117 12.609 ( 3.484 1.646 8.409) 9.250 12.740 ( 1.025 1.315 -5.217) 5.477 12.861 ( 4.815 -6.623 -10.579) 13.378 13.623 ( 3.702 1.256 9.660) 10.421 13.650 ( 2.632 -1.335 10.106) 10.528 13.794 ( 3.325 2.136 -8.629) 9.491 13.832 ( 1.013 -1.815 -9.167) 9.400 22.633 ( -1.503 1.253 10.561) 10.741 22.650 ( -1.375 -0.389 10.385) 10.483 22.824 ( -2.287 0.898 -9.579) 9.889 22.836 ( -1.852 -0.370 -9.520) 9.706 23.454 ( -4.892 3.893 3.740) 7.285 23.528 ( -4.289 -1.724 2.766) 5.387 23.532 ( -3.745 2.991 -2.671) 5.487 23.626 ( -4.036 -4.325 -5.700) 8.215 24.077 ( -4.793 5.783 4.284) 8.647 24.149 ( -4.053 5.356 -3.471) 7.561 24.185 ( -4.723 -4.606 3.579) 7.506 24.250 ( -4.180 -4.356 -3.347) 6.903 24.689 ( 3.935 8.140 7.225) 11.574 24.815 ( 4.191 5.719 -3.250) 7.800 24.852 ( 5.391 -3.747 3.705) 7.539 24.994 ( 6.294 -7.827 -8.503) 13.160 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.38 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 2.453 8.872 1.917) 9.403 2.551 ( 3.479 7.763 1.893) 8.715 2.573 ( 2.506 6.688 -1.565) 7.312 2.631 ( 2.591 2.329 -3.876) 5.212 2.833 ( 4.109 6.194 0.213) 7.436 2.864 ( -0.830 -0.522 3.831) 3.955 2.898 ( -0.970 9.233 -6.357) 11.252 2.990 ( -1.613 0.195 -8.994) 9.139 3.118 ( 7.024 -3.527 3.363) 8.549 3.169 ( 1.600 -1.404 -1.720) 2.737 3.288 ( 1.883 -12.142 2.519) 12.543 3.334 ( -0.590 -12.855 -2.551) 13.119 3.784 ( 2.860 3.736 8.702) 9.893 3.853 ( 1.491 0.625 6.625) 6.819 3.889 ( -2.016 1.968 4.025) 4.913 3.993 ( -2.978 -5.448 -0.392) 6.221 4.155 ( -1.621 7.114 12.005) 14.049 4.242 ( -4.052 0.095 11.380) 12.080 4.345 ( 3.572 4.748 -0.810) 5.996 4.395 ( 4.957 0.591 7.104) 8.683 4.475 ( 4.643 10.966 -5.206) 12.996 4.530 ( -1.962 3.424 -7.056) 8.085 4.584 ( -0.684 -0.992 -2.819) 3.066 4.658 ( 0.076 -4.690 -6.935) 8.372 4.988 ( 7.118 4.786 0.767) 8.612 5.012 ( 8.809 4.433 1.596) 9.990 5.068 ( 6.545 5.914 -1.479) 8.944 5.111 ( 6.409 1.809 -7.214) 9.818 5.264 ( 5.934 7.976 8.277) 12.936 5.335 ( 4.235 6.237 5.328) 9.232 5.403 ( 2.234 2.054 -0.441) 3.067 5.423 ( -2.796 4.435 0.484) 5.265 5.498 ( 3.758 2.756 -4.497) 6.476 5.539 ( -2.503 2.670 -3.853) 5.314 5.628 ( -2.546 -8.974 3.446) 9.945 5.705 ( -2.169 -9.465 -5.222) 11.026 5.762 ( -2.357 3.780 2.210) 4.973 5.821 ( -0.627 1.658 -3.293) 3.740 5.923 ( -1.852 -5.419 4.069) 7.025 5.979 ( -2.128 -6.066 -2.090) 6.759 6.089 ( -2.063 0.128 2.667) 3.374 6.150 ( -3.354 2.918 -2.788) 5.247 6.227 ( -3.825 -10.823 1.715) 11.606 6.278 ( -2.193 -11.711 -1.700) 12.035 6.618 ( 3.721 7.395 0.693) 8.307 6.632 ( 4.201 15.545 -0.278) 16.105 6.696 ( 1.105 4.182 1.015) 4.443 6.757 ( 1.684 4.238 -5.464) 7.117 6.861 ( 2.935 6.564 2.488) 7.609 6.948 ( 3.025 -2.912 -5.923) 7.260 7.088 ( 1.199 -8.207 0.769) 8.330 7.095 ( -0.016 -6.998 0.495) 7.015 7.241 ( 1.878 -3.919 2.333) 4.932 7.311 ( 3.310 -6.438 -4.478) 8.512 7.364 ( 0.292 -13.499 -1.220) 13.557 7.400 ( 3.062 -16.677 -4.346) 17.504 7.898 ( 2.717 14.082 2.790) 14.611 7.944 ( 3.853 15.756 -1.252) 16.269 8.282 ( 2.842 -20.739 4.372) 21.384 8.338 ( 4.626 -20.777 -0.833) 21.302 9.024 ( -3.248 10.318 4.234) 11.617 9.096 ( -2.719 11.856 -3.735) 12.724 9.239 ( -3.809 -10.258 5.687) 12.332 9.340 ( -3.351 -11.571 -5.106) 13.083 10.625 ( -5.925 10.525 6.194) 13.574 10.745 ( -7.558 11.083 -6.577) 14.940 10.791 ( -4.641 -6.207 6.625) 10.196 10.926 ( -5.617 -7.113 -7.909) 12.029 11.322 ( -2.089 16.285 8.776) 18.617 11.512 ( -1.657 14.756 -11.721) 18.917 11.627 ( -2.230 -13.389 8.236) 15.877 11.800 ( -2.040 -13.105 -10.333) 16.813 12.502 ( -0.892 8.421 12.425) 15.037 12.657 ( 1.596 -1.460 9.300) 9.548 12.730 ( -1.476 4.592 -5.238) 7.121 12.921 ( 1.481 -8.803 -12.139) 15.068 13.669 ( 1.463 2.225 9.676) 10.036 13.719 ( 3.105 -2.029 8.542) 9.313 13.838 ( 1.079 1.689 -8.282) 8.521 13.873 ( 2.458 -1.247 -7.840) 8.311 22.608 ( -0.900 1.018 9.665) 9.760 22.621 ( -1.367 -0.274 9.620) 9.720 22.784 ( -1.510 1.077 -8.912) 9.103 22.800 ( -1.600 -0.513 -9.642) 9.787 23.382 ( -2.044 2.453 5.318) 6.203 23.437 ( -4.018 -2.910 5.686) 7.546 23.484 ( -1.181 2.978 -5.858) 6.677 23.548 ( -3.404 -3.064 -6.248) 7.746 24.010 ( -2.083 5.645 4.717) 7.645 24.090 ( -1.878 5.027 -3.932) 6.653 24.114 ( -2.402 -4.562 3.937) 6.487 24.185 ( -2.230 -4.283 -3.667) 6.063 24.749 ( 2.055 10.241 6.472) 12.288 24.870 ( 1.666 10.989 -6.212) 12.733 24.943 ( 3.246 -8.202 7.311) 11.456 25.088 ( 3.132 -9.928 -8.046) 13.157 ======================= Grid point 157 (60/60) ======================= q-point: (-0.50 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 0.000 6.970 1.279) 7.087 2.589 ( 0.000 7.541 -4.929) 9.009 2.592 ( -0.000 0.547 3.294) 3.339 2.666 ( 0.000 -1.723 -3.969) 4.326 2.841 ( -0.000 9.845 0.397) 9.853 2.879 ( -0.000 12.449 -3.598) 12.959 2.894 ( 0.000 2.578 1.022) 2.773 2.974 ( 0.000 1.085 -7.818) 7.893 3.157 ( -0.000 0.747 3.497) 3.576 3.220 ( 0.000 -6.132 -3.173) 6.904 3.304 ( 0.000 -11.961 4.581) 12.808 3.325 ( -0.000 -11.287 2.190) 11.498 3.837 ( 0.000 2.532 6.290) 6.780 3.860 ( 0.000 1.656 9.692) 9.833 3.881 ( 0.000 3.973 0.639) 4.024 3.955 ( -0.000 -2.609 -0.624) 2.683 4.122 ( 0.000 2.311 14.899) 15.077 4.183 ( -0.000 -3.899 11.198) 11.858 4.383 ( 0.000 1.074 -7.800) 7.873 4.396 ( -0.000 0.332 -5.631) 5.640 4.516 ( 0.000 5.110 3.272) 6.068 4.531 ( 0.000 5.015 -0.111) 5.016 4.592 ( 0.000 5.607 -5.034) 7.535 4.671 ( 0.000 -0.324 -8.214) 8.220 5.084 ( 0.000 3.489 1.275) 3.715 5.131 ( -0.000 -0.742 4.871) 4.927 5.164 ( 0.000 9.667 1.970) 9.865 5.171 ( -0.000 4.188 -7.021) 8.175 5.289 ( 0.000 9.702 1.978) 9.901 5.340 ( -0.000 16.982 -3.591) 17.358 5.407 ( 0.000 2.459 8.450) 8.801 5.462 ( 0.000 1.283 2.717) 3.004 5.480 ( 0.000 -5.993 -0.214) 5.997 5.558 ( 0.000 6.715 -3.442) 7.546 5.594 ( 0.000 -8.436 2.947) 8.935 5.700 ( 0.000 -5.427 -7.539) 9.289 5.761 ( 0.000 0.185 2.042) 2.051 5.833 ( 0.000 -0.883 -3.206) 3.325 5.889 ( -0.000 -4.837 2.165) 5.299 5.939 ( 0.000 -4.879 -2.453) 5.461 6.059 ( 0.000 -0.157 1.368) 1.377 6.104 ( 0.000 2.605 -2.307) 3.479 6.186 ( 0.000 -15.151 3.685) 15.593 6.258 ( 0.000 -15.583 -2.295) 15.751 6.677 ( 0.000 16.672 0.760) 16.689 6.678 ( -0.000 3.481 1.792) 3.915 6.690 ( 0.000 8.749 -0.315) 8.755 6.772 ( 0.000 3.189 -6.596) 7.326 6.898 ( -0.000 5.627 2.595) 6.197 6.987 ( -0.000 -5.926 -6.145) 8.537 7.079 ( 0.000 -7.205 2.235) 7.543 7.110 ( 0.000 -5.122 -1.660) 5.384 7.254 ( 0.000 0.997 3.629) 3.764 7.344 ( 0.000 -1.009 -5.779) 5.867 7.366 ( -0.000 -16.789 1.515) 16.857 7.437 ( 0.000 -16.217 -5.685) 17.185 7.925 ( 0.000 12.830 3.401) 13.273 7.986 ( 0.000 15.106 -2.467) 15.306 8.304 ( -0.000 -21.168 5.964) 21.993 8.383 ( -0.000 -21.323 -1.706) 21.391 8.989 ( 0.000 10.073 4.504) 11.034 9.068 ( 0.000 11.524 -4.115) 12.236 9.198 ( 0.000 -9.857 5.915) 11.496 9.304 ( 0.000 -11.099 -5.404) 12.345 10.563 ( 0.000 11.006 5.325) 12.226 10.668 ( 0.000 11.765 -5.833) 13.132 10.743 ( 0.000 -7.092 6.051) 9.323 10.869 ( 0.000 -8.418 -7.492) 11.269 11.301 ( 0.000 16.310 8.997) 18.627 11.495 ( 0.000 14.834 -11.930) 19.036 11.606 ( 0.000 -13.541 8.473) 15.973 11.780 ( 0.000 -13.024 -10.357) 16.640 12.491 ( 0.000 8.883 12.722) 15.516 12.678 ( 0.000 -8.278 14.892) 17.038 12.706 ( -0.000 11.488 -10.458) 15.535 12.934 ( 0.000 -9.647 -12.625) 15.889 13.685 ( 0.000 3.156 9.440) 9.953 13.752 ( 0.000 -2.786 8.302) 8.757 13.849 ( 0.000 2.551 -8.088) 8.481 13.900 ( 0.000 -1.874 -7.503) 7.733 22.602 ( -0.000 0.336 9.464) 9.470 22.602 ( 0.000 0.303 9.168) 9.173 22.768 ( 0.000 0.886 -8.562) 8.607 22.782 ( 0.000 -0.371 -9.788) 9.795 23.369 ( 0.000 0.346 5.838) 5.848 23.388 ( -0.000 -1.155 6.095) 6.204 23.479 ( 0.000 1.113 -6.097) 6.198 23.507 ( -0.000 -1.198 -6.699) 6.806 23.990 ( 0.000 5.379 4.828) 7.228 24.072 ( 0.000 4.774 -4.059) 6.266 24.090 ( 0.000 -4.455 4.088) 6.047 24.163 ( 0.000 -4.144 -3.731) 5.576 24.770 ( 0.000 10.927 6.197) 12.562 24.886 ( 0.000 11.960 -6.153) 13.450 24.975 ( 0.000 -8.919 7.449) 11.621 25.119 ( 0.000 -10.600 -7.851) 13.191 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26880 10.0 1819.364 1405.456 2410.699 0.000 0.000 -0.000 3/26880 20.0 239.431 317.724 285.432 0.000 0.000 -0.000 3/26880 30.0 62.264 96.204 74.678 0.000 0.000 -0.000 3/26880 40.0 26.982 44.841 32.213 0.000 0.000 -0.000 3/26880 50.0 15.407 26.576 18.502 0.000 0.000 -0.000 3/26880 60.0 10.326 18.200 12.534 0.000 0.000 -0.000 3/26880 70.0 7.643 13.684 9.382 0.000 0.000 -0.000 3/26880 80.0 6.038 10.954 7.484 0.000 0.000 -0.000 3/26880 90.0 4.988 9.156 6.233 0.000 0.000 -0.000 3/26880 100.0 4.254 7.893 5.352 0.000 0.000 -0.000 3/26880 110.0 3.714 6.959 4.699 0.000 0.000 -0.000 3/26880 120.0 3.302 6.240 4.199 0.000 0.000 -0.000 3/26880 130.0 2.977 5.669 3.803 0.000 0.000 -0.000 3/26880 140.0 2.714 5.203 3.482 0.000 0.000 -0.000 3/26880 150.0 2.498 4.815 3.218 0.000 0.000 -0.000 3/26880 160.0 2.317 4.487 2.997 0.000 0.000 -0.000 3/26880 170.0 2.164 4.206 2.809 0.000 0.000 -0.000 3/26880 180.0 2.032 3.961 2.647 0.000 0.000 -0.000 3/26880 190.0 1.917 3.747 2.508 0.000 0.000 -0.000 3/26880 200.0 1.817 3.557 2.385 0.000 0.000 -0.000 3/26880 210.0 1.729 3.388 2.277 0.000 0.000 -0.000 3/26880 220.0 1.650 3.237 2.181 0.000 0.000 -0.000 3/26880 230.0 1.579 3.100 2.095 0.000 0.000 -0.000 3/26880 240.0 1.516 2.975 2.017 0.000 0.000 -0.000 3/26880 250.0 1.458 2.861 1.947 0.000 0.000 -0.000 3/26880 260.0 1.406 2.757 1.882 0.000 0.000 -0.000 3/26880 270.0 1.358 2.661 1.823 0.000 0.000 -0.000 3/26880 280.0 1.314 2.573 1.769 0.000 0.000 -0.000 3/26880 290.0 1.273 2.490 1.718 0.000 0.000 -0.000 3/26880 300.0 1.235 2.414 1.672 0.000 0.000 -0.000 3/26880 310.0 1.200 2.342 1.628 0.000 0.000 -0.000 3/26880 320.0 1.167 2.275 1.587 0.000 0.000 -0.000 3/26880 330.0 1.136 2.212 1.548 0.000 0.000 -0.000 3/26880 340.0 1.107 2.153 1.512 0.000 0.000 -0.000 3/26880 350.0 1.080 2.097 1.477 0.000 0.000 -0.000 3/26880 360.0 1.054 2.044 1.445 0.000 0.000 -0.000 3/26880 370.0 1.030 1.994 1.414 0.000 0.000 -0.000 3/26880 380.0 1.006 1.947 1.384 0.000 0.000 -0.000 3/26880 390.0 0.984 1.902 1.356 0.000 0.000 -0.000 3/26880 400.0 0.963 1.859 1.329 0.000 0.000 -0.000 3/26880 410.0 0.943 1.818 1.303 0.000 0.000 -0.000 3/26880 420.0 0.924 1.779 1.278 0.000 0.000 -0.000 3/26880 430.0 0.906 1.741 1.254 0.000 0.000 -0.000 3/26880 440.0 0.888 1.706 1.232 0.000 0.000 -0.000 3/26880 450.0 0.872 1.671 1.209 0.000 0.000 -0.000 3/26880 460.0 0.856 1.639 1.188 0.000 0.000 -0.000 3/26880 470.0 0.840 1.607 1.168 0.000 0.000 -0.000 3/26880 480.0 0.825 1.577 1.148 0.000 0.000 -0.000 3/26880 490.0 0.811 1.548 1.129 0.000 0.000 -0.000 3/26880 500.0 0.797 1.520 1.110 0.000 0.000 -0.000 3/26880 510.0 0.783 1.492 1.093 0.000 0.000 -0.000 3/26880 520.0 0.770 1.466 1.075 0.000 0.000 -0.000 3/26880 530.0 0.758 1.441 1.059 0.000 0.000 -0.000 3/26880 540.0 0.746 1.417 1.042 0.000 0.000 -0.000 3/26880 550.0 0.734 1.393 1.027 0.000 0.000 -0.000 3/26880 560.0 0.723 1.371 1.011 0.000 0.000 -0.000 3/26880 570.0 0.712 1.349 0.996 0.000 0.000 -0.000 3/26880 580.0 0.701 1.327 0.982 0.000 0.000 -0.000 3/26880 590.0 0.691 1.307 0.968 0.000 0.000 -0.000 3/26880 600.0 0.681 1.287 0.954 0.000 0.000 -0.000 3/26880 610.0 0.671 1.267 0.941 0.000 0.000 -0.000 3/26880 620.0 0.661 1.249 0.928 0.000 0.000 -0.000 3/26880 630.0 0.652 1.230 0.916 0.000 0.000 -0.000 3/26880 640.0 0.643 1.213 0.903 0.000 0.000 -0.000 3/26880 650.0 0.634 1.195 0.891 0.000 0.000 -0.000 3/26880 660.0 0.626 1.179 0.880 0.000 0.000 -0.000 3/26880 670.0 0.618 1.162 0.868 0.000 0.000 -0.000 3/26880 680.0 0.610 1.147 0.857 0.000 0.000 -0.000 3/26880 690.0 0.602 1.131 0.847 0.000 0.000 -0.000 3/26880 700.0 0.594 1.116 0.836 0.000 0.000 -0.000 3/26880 710.0 0.587 1.101 0.826 0.000 0.000 -0.000 3/26880 720.0 0.579 1.087 0.816 0.000 0.000 -0.000 3/26880 730.0 0.572 1.073 0.806 0.000 0.000 -0.000 3/26880 740.0 0.565 1.060 0.796 0.000 0.000 -0.000 3/26880 750.0 0.559 1.047 0.787 0.000 0.000 -0.000 3/26880 760.0 0.552 1.034 0.778 0.000 0.000 -0.000 3/26880 770.0 0.546 1.021 0.769 0.000 0.000 -0.000 3/26880 780.0 0.539 1.009 0.760 0.000 0.000 -0.000 3/26880 790.0 0.533 0.997 0.752 0.000 0.000 -0.000 3/26880 800.0 0.527 0.985 0.743 0.000 0.000 -0.000 3/26880 810.0 0.521 0.974 0.735 0.000 0.000 -0.000 3/26880 820.0 0.515 0.963 0.727 0.000 0.000 -0.000 3/26880 830.0 0.510 0.952 0.719 0.000 0.000 -0.000 3/26880 840.0 0.504 0.941 0.712 0.000 0.000 -0.000 3/26880 850.0 0.499 0.931 0.704 0.000 0.000 -0.000 3/26880 860.0 0.494 0.921 0.697 0.000 0.000 -0.000 3/26880 870.0 0.488 0.911 0.689 0.000 0.000 -0.000 3/26880 880.0 0.483 0.901 0.682 0.000 0.000 -0.000 3/26880 890.0 0.478 0.891 0.675 0.000 0.000 -0.000 3/26880 900.0 0.473 0.882 0.669 0.000 0.000 -0.000 3/26880 910.0 0.469 0.873 0.662 0.000 0.000 -0.000 3/26880 920.0 0.464 0.864 0.655 0.000 0.000 -0.000 3/26880 930.0 0.459 0.855 0.649 0.000 0.000 -0.000 3/26880 940.0 0.455 0.846 0.643 0.000 0.000 -0.000 3/26880 950.0 0.451 0.838 0.636 0.000 0.000 -0.000 3/26880 960.0 0.446 0.830 0.630 0.000 0.000 -0.000 3/26880 970.0 0.442 0.821 0.624 0.000 0.000 -0.000 3/26880 980.0 0.438 0.813 0.619 0.000 0.000 -0.000 3/26880 990.0 0.434 0.806 0.613 0.000 0.000 -0.000 3/26880 1000.0 0.430 0.798 0.607 0.000 0.000 -0.000 3/26880 Thermal conductivity related properties were written into "kappa-m875.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:15:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|